N-Phenylethanethioamide

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  • Identifiers

    CAS number
    637-53-6

    Molecular formula
    C8H9NS

    SMILES
    CC(=S)NC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 56.7%
    Sulfurous 53.38%
    Fruity 42.94%
    Roasted 37.27%
    Savory 35.67%
    Cooked 35.45%
    Cheesy 34.61%
    Burnt 31.58%
    Ripe 28.93%
    Tropical 28.36%

     

    Flavor
    Mild 30.01%
    Meaty 26.57%
    Sulfurous 25.9%
    Roasted 24.36%
    Horseradish 23.11%
    Nitrile 21.4%
    Turnup 21.3%
    Sulfury 21.14%
    Honeysuckle 20.95%
    Scallion 20.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    10.25 (weak base)

    Molecular weight
    151.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 95.03 ˚C est.

  • Synonyms

    • Thioacetanilide
    • N-Phenylethanethioamide
    • 637-53-6
    • N-Phenylthioacetamide
    • ACETANILIDE, THIO-
    • L9AL2GO03Y
    • NSC-36984
    • DTXSID1060920
    • RefChem:189403
    • DTXCID6044060
    • 211-288-4
    • Ethanethioamide, N-phenyl-
    • USAF EK-1902
    • MFCD00004942
    • CHEMBL3740596
    • 1-(phenylamino)ethane-1-thione
    • EINECS 211-288-4
    • NSC 36984
    • UNII-L9AL2GO03Y
    • BRN 2205727
    • AI3-00235
    • N-Phenyl-thioacetamide
    • Thioacetanilide, 98%
    • N-Phenylethanethioamide #
    • WLN: SUY1&MR
    • N-phenylethanimidothioic acid
    • SCHEMBL340780
    • orb1306710
    • SCHEMBL6966249
    • SCHEMBL6966858
    • SCHEMBL6973539
    • SCHEMBL14160916
    • NSC36984
    • BDBM50499816
    • SBB086797
    • AKOS025117063
    • SB75793
    • AS-41624
    • SY051633
    • HY-129756
    • CS-0107756
    • NS00035550
    • ST50824291
    • T0188
    • AQ-012/40221353
    • F331467
    • Q27282872
    • 637-53-6

  • Applications

    N-Phenylethanethioamide (CAS 637-53-6) is primarily used as an intermediate in the synthesis of sulfur-containing thioamide compounds and related heterocycles, such as thiazoles; serves as a building block in organic synthesis to access thioamide derivatives and specialty chemicals used in pharmaceutical and chemical sectors; can be employed as a precursor for dyes and other specialty additives; functions as a ligand or sulfur-donor precursor in coordination chemistry and catalysis; and may be used in polymer or coating formulations to introduce thioamide functionality into polymer backbones.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 129.2
    methanol 136.15
    isopropanol 96.1
    water 1.14
    ethyl acetate 132.83
    n-propanol 103.19
    acetone 383.22
    n-butanol 92.03
    acetonitrile 165.39
    DMF 536.22
    toluene 68.8
    isobutanol 73.42
    1,4-dioxane 273.76
    methyl acetate 157.75
    THF 474.74
    2-butanone 215.6
    n-pentanol 84.34
    sec-butanol 79.6
    n-hexane 14.93
    ethylene glycol 56.77
    NMP 325.61
    cyclohexane 23.43
    DMSO 639.13
    n-butyl acetate 126.78
    n-octanol 88.99
    chloroform 249.7
    n-propyl acetate 96.18
    acetic acid 149.57
    dichloromethane 227.5
    cyclohexanone 242.41
    propylene glycol 76.2
    isopropyl acetate 81.94
    DMAc 388.52
    2-ethoxyethanol 127.3
    isopentanol 69.14
    n-heptane 35.0
    ethyl formate 95.37
    1,2-dichloroethane 126.32
    n-hexanol 129.9
    2-methoxyethanol 182.56
    isobutyl acetate 72.58
    tetrachloromethane 33.45
    n-pentyl acetate 71.12
    transcutol 295.01
    n-heptanol 69.62
    ethylbenzene 43.69
    MIBK 99.03
    2-propoxyethanol 204.58
    tert-butanol 110.55
    MTBE 95.1
    2-butoxyethanol 110.64
    propionic acid 115.04
    o-xylene 52.13
    formic acid 35.95
    diethyl ether 115.14
    m-xylene 53.13
    p-xylene 57.43
    chlorobenzene 94.29
    dimethyl carbonate 97.73
    n-octane 13.36
    formamide 58.21
    cyclopentanone 379.47
    2-pentanone 172.71
    anisole 125.71
    cyclopentyl methyl ether 160.66
    gamma-butyrolactone 318.7
    1-methoxy-2-propanol 172.56
    pyridine 172.6
    3-pentanone 149.07
    furfural 254.37
    n-dodecane 15.09
    diethylene glycol 159.56
    diisopropyl ether 40.6
    tert-amyl alcohol 81.79
    acetylacetone 208.84
    n-hexadecane 16.27
    acetophenone 117.04
    methyl propionate 135.86
    isopentyl acetate 98.83
    trichloroethylene 241.16
    n-nonanol 79.9
    cyclohexanol 85.12
    benzyl alcohol 90.55
    2-ethylhexanol 85.74
    isooctanol 55.15
    dipropyl ether 147.88
    1,2-dichlorobenzene 82.89
    ethyl lactate 75.66
    propylene carbonate 166.61
    n-methylformamide 147.75
    2-pentanol 63.88
    n-pentane 14.59
    1-propoxy-2-propanol 162.6
    1-methoxy-2-propyl acetate 136.38
    2-(2-methoxypropoxy) propanol 132.47
    mesitylene 35.45
    ε-caprolactone 167.54
    p-cymene 48.36
    epichlorohydrin 242.5
    1,1,1-trichloroethane 129.02
    2-aminoethanol 79.41
    morpholine-4-carbaldehyde 319.27
    sulfolane 413.41
    2,2,4-trimethylpentane 9.81
    2-methyltetrahydrofuran 220.99
    n-hexyl acetate 112.96
    isooctane 8.19
    2-(2-butoxyethoxy)ethanol 163.29
    sec-butyl acetate 65.98
    tert-butyl acetate 92.13
    decalin 15.57
    glycerin 104.92
    diglyme 287.21
    acrylic acid 108.5
    isopropyl myristate 65.03
    n-butyric acid 120.08
    acetyl acetate 98.46
    di(2-ethylhexyl) phthalate 64.87
    ethyl propionate 93.21
    nitromethane 248.82
    1,2-diethoxyethane 142.78
    benzonitrile 109.85
    trioctyl phosphate 53.29
    1-bromopropane 92.34
    gamma-valerolactone 318.36
    n-decanol 67.44
    triethyl phosphate 64.18
    4-methyl-2-pentanol 43.25
    propionitrile 103.36
    vinylene carbonate 151.15
    1,1,2-trichlorotrifluoroethane 184.41
    DMS 100.79
    cumene 36.79
    2-octanol 50.7
    2-hexanone 127.93
    octyl acetate 81.99
    limonene 73.57
    1,2-dimethoxyethane 268.15
    ethyl orthosilicate 60.43
    tributyl phosphate 58.08
    diacetone alcohol 122.21
    N,N-dimethylaniline 92.54
    acrylonitrile 127.07
    aniline 82.01
    1,3-propanediol 85.73
    bromobenzene 85.4
    dibromomethane 151.85
    1,1,2,2-tetrachloroethane 189.76
    2-methyl-cyclohexyl acetate 95.67
    tetrabutyl urea 83.67
    diisobutyl methanol 54.49
    2-phenylethanol 102.36
    styrene 59.05
    dioctyl adipate 88.13
    dimethyl sulfate 154.71
    ethyl butyrate 112.19
    methyl lactate 99.59
    butyl lactate 74.81
    diethyl carbonate 80.37
    propanediol butyl ether 119.23
    triethyl orthoformate 84.47
    p-tert-butyltoluene 47.39
    methyl 4-tert-butylbenzoate 110.28
    morpholine 231.05
    tert-butylamine 64.89
    n-dodecanol 57.2
    dimethoxymethane 257.29
    ethylene carbonate 119.36
    cyrene 139.64
    2-ethoxyethyl acetate 99.98
    2-ethylhexyl acetate 83.09
    1,2,4-trichlorobenzene 100.87
    4-methylpyridine 149.24
    dibutyl ether 101.23
    2,6-dimethyl-4-heptanol 54.49
    DEF 171.41
    dimethyl isosorbide 202.17
    tetrachloroethylene 107.95
    eugenol 116.59
    triacetin 125.21
    span 80 124.91
    1,4-butanediol 60.33
    1,1-dichloroethane 138.91
    2-methyl-1-pentanol 68.29
    methyl formate 139.3
    2-methyl-1-butanol 67.87
    n-decane 21.68
    butyronitrile 105.64
    3,7-dimethyl-1-octanol 76.42
    1-chlorooctane 60.94
    1-chlorotetradecane 34.29
    n-nonane 20.52
    undecane 17.41
    tert-butylcyclohexane 15.15
    cyclooctane 10.69
    cyclopentanol 117.24
    tetrahydropyran 210.86
    tert-amyl methyl ether 81.27
    2,5,8-trioxanonane 233.91
    1-hexene 50.18
    2-isopropoxyethanol 104.05
    2,2,2-trifluoroethanol 56.65
    methyl butyrate 119.85

    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