Thiosemicarbazide

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  • Identifiers

    CAS number
    79-19-6

    Molecular formula
    CH5N3S

    SMILES
    C(=S)(N)NN

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 65.93%
    Fishy 36.83%
    Pungent 26.33%
    Sulfurous 24.41%
    Savory 23.34%
    Meaty 21.98%
    Cheesy 20.02%
    Ripe 19.35%
    Cooked 18.7%
    Garlic 16.41%

     

    Flavor
    Odorless 40.47%
    Bitter 25.42%
    Roasted 22.42%
    Sulfury 21.69%
    Mild 21.2%
    Cooked 20.7%
    Bland 20.48%
    Mousy 19.91%
    Formyl 19.72%
    Nitrile 19.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.2

    pKa est.
    8.27 (weak base)

    Molecular weight
    91.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    312°C

    Melting point expt.

    • 356 to 363 °F (EPA, 1998)
    • 183 °C

    Flash point

    • 91.49 ˚C est.

    Solubility expt.

    • In water, 1./0X10+4 mg/L at 20 °C
    • Very soluble in water
    • Soluble in water or alcohol
    • Very soluble in ethanol

  • Synonyms

    • Thiosemicarbazide
    • 79-19-6
    • aminothiourea
    • Hydrazinecarbothioamide
    • N-Aminothiourea
    • 1-Aminothiourea
    • Thiocarbamylhydrazine
    • Isothiosemicarbazide
    • 2-Thiosemicarbazide
    • 3-Thiosemicarbazide
    • Thiocarbamoylhydrazine
    • Semicarbazide, thio-
    • 1-AMINO-2-THIOUREA
    • Aminothio-urea
    • Thiocarbamoyl hydrazide
    • Semicarbazide, 3-thio-
    • USAF EK-1275
    • RCRA waste number P116
    • MFCD00007620
    • CCRIS 1416
    • HSDB 6050
    • NSC 2213
    • EINECS 201-184-7
    • UNII-6056O8W6ET
    • DTXSID9021346
    • AI3-16319
    • THIOSEMICARBAZINE
    • NSC-2213
    • TSZ
    • THIOSEMICARBAZIDE [MI]
    • CHEMBL256250
    • DTXCID301346
    • CHEBI:49929
    • 6056O8W6ET
    • 1-AMINO-2-THIOUREA [HSDB]
    • WLN: ZMYZUS
    • NSC 2213; NSC 31792
    • Isothiosemicarbazide (VAN)
    • CAS-79-19-6
    • RCRA waste no. P116
    • NAminothiourea
    • aminohydrazinomethane-1-thione
    • aminoisothiourea
    • 1Aminothiourea
    • 1Amino2thiourea
    • 1-azanylthiourea
    • 3thiosemicarbazide
    • thio-semicarbazide
    • 2Thiosemicarbazide
    • Semicarbazide, thio
    • Semicarbazide, 3thio
    • THIASEMICARBAZIDE
    • N-AMINO THIOUREA
    • H2NNHCSNH2
    • Thiosemicarbazide, 98%
    • Thiosemicarbazide, 99%
    • SEMICARBAZIDE,THIO-
    • (aminothioxomethyl)hydrazine
    • SEMICARBIZIDE,3-THIO
    • (aminothioxomethyl)-hydrazine
    • Thiosemicarbazide, p.a., 98%
    • NSC2213
    • HY-Y0032
    • NSC31792
    • STR00427
    • Tox21_201348
    • Tox21_302983
    • BDBM50236982
    • NSC-31792
    • STL194285
    • AKOS000269047
    • FT34621
    • Thiosemicarbazide, puriss. p.a., 98%
    • NCGC00091884-01
    • NCGC00091884-02
    • NCGC00256506-01
    • NCGC00258900-01
    • SY001634
    • DB-030119
    • Thiosemicarbazide, purum, >=98.0% (RT)
    • CS-0008325
    • NS00004203
    • T0221
    • EN300-33914
    • A10741
    • A839613
    • Q16295007
    • F1908-0101
    • 201-184-7

  • Applications

    Thiosemicarbazide (CAS 79-19-6) is a versatile building block used primarily as an intermediate for thiosemicarbazone derivatives and related heterocycles, which find application in coordination chemistry and medicinal chemistry. It commonly serves as a ligand and chelating agent in metal complex synthesis and catalysis research, leveraging its thiocarbonyl and amino functionalities. In pharmaceutical chemistry, thiosemicarbazide-based scaffolds are explored as starting points for biologically active heterocycles with potential antiviral or anticancer properties. In analytical chemistry, it can act as a reagent for metal-ion detection through complex formation, and it can condense with aldehydes to form thiosemicarbazone dyes and sensor materials for chemical sensing. Overall, it is valued as a reactive precursor in materials, dyes, and bioactive compound research, subject to formulation specifics and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.26
    methanol 24.36
    isopropanol 2.09
    water 105.16
    ethyl acetate 1.19
    n-propanol 2.87
    acetone 4.96
    n-butanol 1.98
    acetonitrile 2.52
    DMF 59.24
    toluene 0.22
    isobutanol 1.49
    1,4-dioxane 3.21
    methyl acetate 2.38
    THF 6.92
    2-butanone 2.61
    n-pentanol 1.01
    sec-butanol 1.47
    n-hexane 0.03
    ethylene glycol 14.32
    NMP 42.3
    cyclohexane 0.09
    DMSO 36.52
    n-butyl acetate 0.97
    n-octanol 0.56
    chloroform 0.49
    n-propyl acetate 0.69
    acetic acid 31.87
    dichloromethane 0.39
    cyclohexanone 3.23
    propylene glycol 9.8
    isopropyl acetate 0.85
    DMAc 40.14
    2-ethoxyethanol 8.29
    isopentanol 1.26
    n-heptane 0.13
    ethyl formate 4.63
    1,2-dichloroethane 0.32
    n-hexanol 1.11
    2-methoxyethanol 23.46
    isobutyl acetate 0.39
    tetrachloromethane 0.37
    n-pentyl acetate 1.09
    transcutol 8.19
    n-heptanol 1.32
    ethylbenzene 0.09
    MIBK 0.97
    2-propoxyethanol 6.63
    tert-butanol 2.32
    MTBE 0.89
    2-butoxyethanol 6.64
    propionic acid 6.46
    o-xylene 0.3
    formic acid 91.5
    diethyl ether 0.58
    m-xylene 0.2
    p-xylene 0.16
    chlorobenzene 0.23
    dimethyl carbonate 3.34
    n-octane 0.05
    formamide 68.55
    cyclopentanone 8.06
    2-pentanone 1.53
    anisole 0.52
    cyclopentyl methyl ether 1.5
    gamma-butyrolactone 11.27
    1-methoxy-2-propanol 10.82
    pyridine 2.21
    3-pentanone 1.18
    furfural 16.3
    n-dodecane 0.03
    diethylene glycol 13.53
    diisopropyl ether 0.19
    tert-amyl alcohol 2.05
    acetylacetone 3.5
    n-hexadecane 0.03
    acetophenone 1.05
    methyl propionate 2.09
    isopentyl acetate 0.87
    trichloroethylene 0.85
    n-nonanol 0.59
    cyclohexanol 1.14
    benzyl alcohol 1.16
    2-ethylhexanol 0.62
    isooctanol 0.92
    dipropyl ether 0.63
    1,2-dichlorobenzene 0.25
    ethyl lactate 2.32
    propylene carbonate 5.4
    n-methylformamide 33.54
    2-pentanol 0.76
    n-pentane 0.05
    1-propoxy-2-propanol 4.28
    1-methoxy-2-propyl acetate 2.61
    2-(2-methoxypropoxy) propanol 4.87
    mesitylene 0.17
    ε-caprolactone 3.4
    p-cymene 0.26
    epichlorohydrin 3.47
    1,1,1-trichloroethane 0.36
    2-aminoethanol 13.98
    morpholine-4-carbaldehyde 25.32
    sulfolane 22.26
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 2.3
    n-hexyl acetate 0.82
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 6.16
    sec-butyl acetate 0.4
    tert-butyl acetate 1.21
    decalin 0.03
    glycerin 28.42
    diglyme 10.96
    acrylic acid 11.53
    isopropyl myristate 0.36
    n-butyric acid 5.73
    acetyl acetate 1.61
    di(2-ethylhexyl) phthalate 1.19
    ethyl propionate 0.59
    nitromethane 34.91
    1,2-diethoxyethane 1.06
    benzonitrile 0.81
    trioctyl phosphate 0.84
    1-bromopropane 0.15
    gamma-valerolactone 17.69
    n-decanol 0.45
    triethyl phosphate 0.88
    4-methyl-2-pentanol 0.49
    propionitrile 1.15
    vinylene carbonate 5.11
    1,1,2-trichlorotrifluoroethane 13.03
    DMS 1.12
    cumene 0.1
    2-octanol 0.55
    2-hexanone 0.75
    octyl acetate 0.67
    limonene 0.39
    1,2-dimethoxyethane 6.91
    ethyl orthosilicate 0.8
    tributyl phosphate 0.72
    diacetone alcohol 4.55
    N,N-dimethylaniline 0.7
    acrylonitrile 2.65
    aniline 1.02
    1,3-propanediol 12.23
    bromobenzene 0.13
    dibromomethane 0.22
    1,1,2,2-tetrachloroethane 0.76
    2-methyl-cyclohexyl acetate 0.86
    tetrabutyl urea 1.33
    diisobutyl methanol 0.44
    2-phenylethanol 1.22
    styrene 0.11
    dioctyl adipate 0.86
    dimethyl sulfate 8.47
    ethyl butyrate 0.9
    methyl lactate 8.04
    butyl lactate 2.71
    diethyl carbonate 0.7
    propanediol butyl ether 5.71
    triethyl orthoformate 1.02
    p-tert-butyltoluene 0.28
    methyl 4-tert-butylbenzoate 3.07
    morpholine 5.09
    tert-butylamine 0.72
    n-dodecanol 0.33
    dimethoxymethane 8.67
    ethylene carbonate 3.21
    cyrene 8.37
    2-ethoxyethyl acetate 2.13
    2-ethylhexyl acetate 0.6
    1,2,4-trichlorobenzene 0.42
    4-methylpyridine 1.74
    dibutyl ether 0.29
    2,6-dimethyl-4-heptanol 0.44
    DEF 4.69
    dimethyl isosorbide 7.01
    tetrachloroethylene 0.88
    eugenol 4.23
    triacetin 2.22
    span 80 4.06
    1,4-butanediol 4.62
    1,1-dichloroethane 0.25
    2-methyl-1-pentanol 0.76
    methyl formate 23.46
    2-methyl-1-butanol 1.36
    n-decane 0.05
    butyronitrile 1.11
    3,7-dimethyl-1-octanol 0.48
    1-chlorooctane 0.11
    1-chlorotetradecane 0.06
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.03
    cyclooctane 0.05
    cyclopentanol 2.55
    tetrahydropyran 1.23
    tert-amyl methyl ether 0.81
    2,5,8-trioxanonane 8.93
    1-hexene 0.09
    2-isopropoxyethanol 3.29
    2,2,2-trifluoroethanol 20.51
    methyl butyrate 1.16

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction