Thionicotinamide

Overview IFRA Request a quote

  • Identifiers

    CAS number
    4621-66-3

    Molecular formula
    C6H6N2S

    SMILES
    C1=CC(=CN=C1)C(=S)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 47.91%
    Meaty 45.5%
    Sulfurous 45.34%
    Roasted 42.59%
    Cooked 33.34%
    Savory 32.72%
    Burnt 29.97%
    Pungent 24.74%
    Garlic 23.47%
    Beefy 23.21%

     

    Flavor
    Bitter 51.36%
    Nutty 41.6%
    Roasted 31.59%
    Odorless 29.65%
    Popcorn 29.43%
    Roast 25.44%
    Cooked 25.12%
    Bread crust 23.73%
    Chip 23.35%
    Roasted peanuts 23.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    7.13 (neutral)

    Molecular weight
    138.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    363°C

    Flash point

    • 120.2 ˚C est.

  • Synonyms

    • Thionicotinamide
    • 4621-66-3
    • 3-Pyridinecarbothioamide
    • Nicotinothioamide
    • 3-Thioamidopyridine
    • 3-Thiocarbamoylpyridine
    • 3-Pyridinethiocarboxamide
    • 3-Pyridylthioformamide
    • NICOTINAMIDE, THIO-
    • Thio-3-pyridinecarboxamide
    • 6A0HXX0753
    • NSC-18336
    • DTXSID9063536
    • RefChem:897854
    • DTXCID8040480
    • 225-036-6
    • pyridine-3-carbothioamide
    • MFCD00006399
    • NSC 18336
    • Amino-3-pyridylmethane-1-thione
    • Pyridine-3-carbothioic acid amide
    • 3-Pyridylthiocarboxamide
    • EINECS 225-036-6
    • BRN 0109593
    • UNII-6A0HXX0753
    • 5-22-02-00187 (Beilstein Handbook Reference)
    • SCHEMBL259899
    • SCHEMBL1466525
    • SCHEMBL4926910
    • SCHEMBL8692651
    • CHEMBL3741182
    • SCHEMBL29480816
    • BDBM60920
    • pyridine-3-carboximidothioic acid
    • HMS1760C13
    • ALBB-014818
    • BB_SC-05504
    • NSC18336
    • 3-(AMINOTHIOCARBONYL)PYRIDINE
    • EBC-03186
    • SBB028259
    • STK400207
    • AKOS000119582
    • FT36203
    • AS-11018
    • SY026920
    • DB-038154
    • CS-0072201
    • NS00031590
    • ST50663039
    • T0765
    • EN300-17569
    • F021345
    • Q27264385
    • Z56960184
    • F0001-1251
    • InChI=1/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9
    • M58
    • 4621-66-3

  • Applications

    Thionicotinamide (CAS 4621-66-3) is a sulfur-containing amide used primarily as an intermediate in organic synthesis and as a research reagent. In practical contexts, it serves as a building block for the synthesis of heterocyclic and thioamide derivatives of interest in medicinal chemistry; as a precursor for or ligand in coordination chemistry and metal complex studies; it is studied as a redox-active surrogate related to nicotinamide cofactors in enzymology and redox biology research; and it may be used as a general-purpose reagent in academic and industrial laboratories.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 45.77
    methanol 78.45
    isopropanol 32.44
    water 12.35
    ethyl acetate 32.7
    n-propanol 36.13
    acetone 111.51
    n-butanol 27.2
    acetonitrile 42.41
    DMF 420.67
    toluene 10.11
    isobutanol 22.46
    1,4-dioxane 85.71
    methyl acetate 46.69
    THF 174.75
    2-butanone 79.87
    n-pentanol 20.31
    sec-butanol 21.71
    n-hexane 0.12
    ethylene glycol 38.36
    NMP 231.85
    cyclohexane 0.22
    DMSO 347.49
    n-butyl acetate 22.74
    n-octanol 9.84
    chloroform 44.12
    n-propyl acetate 23.5
    acetic acid 89.87
    dichloromethane 29.09
    cyclohexanone 81.16
    propylene glycol 31.21
    isopropyl acetate 18.5
    DMAc 308.41
    2-ethoxyethanol 63.13
    isopentanol 19.79
    n-heptane 0.85
    ethyl formate 46.72
    1,2-dichloroethane 21.76
    n-hexanol 22.87
    2-methoxyethanol 118.89
    isobutyl acetate 15.51
    tetrachloromethane 8.87
    n-pentyl acetate 19.81
    transcutol 78.55
    n-heptanol 16.65
    ethylbenzene 3.9
    MIBK 26.18
    2-propoxyethanol 68.85
    tert-butanol 34.84
    MTBE 16.41
    2-butoxyethanol 45.08
    propionic acid 49.26
    o-xylene 7.46
    formic acid 85.12
    diethyl ether 9.93
    m-xylene 8.99
    p-xylene 6.63
    chlorobenzene 20.21
    dimethyl carbonate 42.59
    n-octane 0.41
    formamide 111.17
    cyclopentanone 174.11
    2-pentanone 44.93
    anisole 23.77
    cyclopentyl methyl ether 34.02
    gamma-butyrolactone 167.51
    1-methoxy-2-propanol 74.68
    pyridine 72.0
    3-pentanone 30.96
    furfural 158.86
    n-dodecane 0.46
    diethylene glycol 82.91
    diisopropyl ether 3.51
    tert-amyl alcohol 24.4
    acetylacetone 64.02
    n-hexadecane 0.52
    acetophenone 34.2
    methyl propionate 44.67
    isopentyl acetate 19.52
    trichloroethylene 75.17
    n-nonanol 9.5
    cyclohexanol 16.41
    benzyl alcohol 31.31
    2-ethylhexanol 12.84
    isooctanol 13.42
    dipropyl ether 10.92
    1,2-dichlorobenzene 19.86
    ethyl lactate 25.22
    propylene carbonate 70.55
    n-methylformamide 157.21
    2-pentanol 13.09
    n-pentane 0.18
    1-propoxy-2-propanol 45.13
    1-methoxy-2-propyl acetate 39.06
    2-(2-methoxypropoxy) propanol 33.95
    mesitylene 5.26
    ε-caprolactone 58.99
    p-cymene 6.46
    epichlorohydrin 114.76
    1,1,1-trichloroethane 26.8
    2-aminoethanol 51.19
    morpholine-4-carbaldehyde 173.19
    sulfolane 225.49
    2,2,4-trimethylpentane 0.52
    2-methyltetrahydrofuran 59.65
    n-hexyl acetate 17.9
    isooctane 0.49
    2-(2-butoxyethoxy)ethanol 42.67
    sec-butyl acetate 13.23
    tert-butyl acetate 21.47
    decalin 0.43
    glycerin 77.47
    diglyme 78.68
    acrylic acid 59.24
    isopropyl myristate 8.08
    n-butyric acid 54.06
    acetyl acetate 25.1
    di(2-ethylhexyl) phthalate 14.19
    ethyl propionate 19.29
    nitromethane 199.32
    1,2-diethoxyethane 20.22
    benzonitrile 35.39
    trioctyl phosphate 10.23
    1-bromopropane 6.51
    gamma-valerolactone 190.97
    n-decanol 7.38
    triethyl phosphate 13.5
    4-methyl-2-pentanol 10.0
    propionitrile 31.39
    vinylene carbonate 74.89
    1,1,2-trichlorotrifluoroethane 121.06
    DMS 21.71
    cumene 3.84
    2-octanol 9.23
    2-hexanone 28.98
    octyl acetate 11.55
    limonene 8.57
    1,2-dimethoxyethane 78.77
    ethyl orthosilicate 11.91
    tributyl phosphate 10.88
    diacetone alcohol 46.35
    N,N-dimethylaniline 18.4
    acrylonitrile 59.33
    aniline 31.39
    1,3-propanediol 60.24
    bromobenzene 14.92
    dibromomethane 13.52
    1,1,2,2-tetrachloroethane 53.38
    2-methyl-cyclohexyl acetate 17.39
    tetrabutyl urea 16.97
    diisobutyl methanol 7.99
    2-phenylethanol 30.0
    styrene 5.37
    dioctyl adipate 14.03
    dimethyl sulfate 97.49
    ethyl butyrate 18.15
    methyl lactate 49.53
    butyl lactate 24.15
    diethyl carbonate 13.69
    propanediol butyl ether 33.75
    triethyl orthoformate 14.97
    p-tert-butyltoluene 6.74
    methyl 4-tert-butylbenzoate 31.53
    morpholine 86.74
    tert-butylamine 11.72
    n-dodecanol 5.68
    dimethoxymethane 103.82
    ethylene carbonate 51.77
    cyrene 53.57
    2-ethoxyethyl acetate 32.16
    2-ethylhexyl acetate 15.18
    1,2,4-trichlorobenzene 28.72
    4-methylpyridine 66.39
    dibutyl ether 5.96
    2,6-dimethyl-4-heptanol 7.99
    DEF 63.9
    dimethyl isosorbide 59.64
    tetrachloroethylene 33.07
    eugenol 36.92
    triacetin 26.47
    span 80 28.58
    1,4-butanediol 29.39
    1,1-dichloroethane 23.18
    2-methyl-1-pentanol 16.1
    methyl formate 115.61
    2-methyl-1-butanol 18.67
    n-decane 0.64
    butyronitrile 27.59
    3,7-dimethyl-1-octanol 9.8
    1-chlorooctane 3.73
    1-chlorotetradecane 1.81
    n-nonane 0.52
    undecane 0.53
    tert-butylcyclohexane 0.62
    cyclooctane 0.17
    cyclopentanol 34.46
    tetrahydropyran 32.33
    tert-amyl methyl ether 12.42
    2,5,8-trioxanonane 59.55
    1-hexene 1.08
    2-isopropoxyethanol 39.94
    2,2,2-trifluoroethanol 63.39
    methyl butyrate 28.48

    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