5-(4-aminophenyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

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  • Identifiers

    CAS number
    478692-06-7

    Molecular formula
    C15H14N4OS

    SMILES
    COC1=CC=C(C=C1)NC2=NN=C(S2)C3=CC=C(C=C3)N

  • Odor profile

    Fragrance
    Fruity 49.1%
    Grape 44.09%
    Floral 41.95%
    Meaty 36.62%
    Sweet 35.93%
    Animal 34.44%
    Roasted 33.45%
    Burnt 30.44%
    Cooked 28.6%
    Neroli 27.76%

     

    Flavor
    Bitter 62.73%
    Fruity 37.59%
    Mild 24.96%
    Coffee 22.42%
    Very strong 21.85%
    Orange blossom 21.7%
    Scallion 21.37%
    Indole 21.34%
    Moth ball 20.92%
    Orange flower 20.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    4.31 (weak acid)

    Molecular weight
    298.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    949°C

    Flash point

    • 246.93 ˚C est.

  • Synonyms

    • 5-(4-aminophenyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
    • 478692-06-7
    • AKOS025118987
    • F2158-2231
    • 2-(4-Methoxyphenylamino)-5-(4-aminophenyl)-1,3,4-thiadiazole

  • Applications

    Chemical name: 5-(4-aminophenyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine; CAS number: 478692-06-7 may be used as an intermediate in pharmaceutical and agrochemical synthesis; may serve as a building block for dyes and pigments; can function as a precursor for functional materials in polymers and plastics; may be incorporated into coatings and inks as a color-related chromophore precursor; and is being explored for organic electronics and optoelectronic applications as a small-molecule semiconductor for OLEDs or OPVs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.99
    methanol 22.49
    isopropanol 10.01
    water 0.1
    ethyl acetate 25.7
    n-propanol 13.77
    acetone 80.99
    n-butanol 11.23
    acetonitrile 20.8
    DMF 203.46
    toluene 1.89
    isobutanol 7.39
    1,4-dioxane 43.65
    methyl acetate 35.54
    THF 212.55
    2-butanone 63.41
    n-pentanol 10.73
    sec-butanol 8.48
    n-hexane 0.03
    ethylene glycol 21.14
    NMP 43.8
    cyclohexane 0.06
    DMSO 302.71
    n-butyl acetate 9.08
    n-octanol 3.88
    chloroform 21.58
    n-propyl acetate 15.01
    acetic acid 44.13
    dichloromethane 17.8
    cyclohexanone 42.71
    propylene glycol 42.98
    isopropyl acetate 11.17
    DMAc 329.78
    2-ethoxyethanol 89.45
    isopentanol 8.25
    n-heptane 0.16
    ethyl formate 28.79
    1,2-dichloroethane 12.32
    n-hexanol 6.47
    2-methoxyethanol 177.35
    isobutyl acetate 8.08
    tetrachloromethane 0.99
    n-pentyl acetate 7.43
    transcutol 123.27
    n-heptanol 5.4
    ethylbenzene 0.97
    MIBK 11.29
    2-propoxyethanol 51.66
    tert-butanol 9.01
    MTBE 4.69
    2-butoxyethanol 26.23
    propionic acid 21.2
    o-xylene 1.26
    formic acid 37.01
    diethyl ether 3.8
    m-xylene 1.24
    p-xylene 1.74
    chlorobenzene 5.34
    dimethyl carbonate 29.78
    n-octane 0.1
    formamide 77.06
    cyclopentanone 92.49
    2-pentanone 28.01
    anisole 10.21
    cyclopentyl methyl ether 12.37
    gamma-butyrolactone 78.49
    1-methoxy-2-propanol 98.17
    pyridine 33.88
    3-pentanone 19.03
    furfural 77.39
    n-dodecane 0.16
    diethylene glycol 62.92
    diisopropyl ether 0.88
    tert-amyl alcohol 8.2
    acetylacetone 50.23
    n-hexadecane 0.18
    acetophenone 17.07
    methyl propionate 33.54
    isopentyl acetate 8.84
    trichloroethylene 39.25
    n-nonanol 4.97
    cyclohexanol 7.16
    benzyl alcohol 17.81
    2-ethylhexanol 3.97
    isooctanol 4.36
    dipropyl ether 4.9
    1,2-dichlorobenzene 5.8
    ethyl lactate 20.35
    propylene carbonate 28.46
    n-methylformamide 75.83
    2-pentanol 4.8
    n-pentane 0.03
    1-propoxy-2-propanol 29.72
    1-methoxy-2-propyl acetate 25.05
    2-(2-methoxypropoxy) propanol 29.63
    mesitylene 0.77
    ε-caprolactone 31.92
    p-cymene 1.6
    epichlorohydrin 104.01
    1,1,1-trichloroethane 6.64
    2-aminoethanol 34.09
    morpholine-4-carbaldehyde 97.54
    sulfolane 84.89
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 24.84
    n-hexyl acetate 8.18
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 40.64
    sec-butyl acetate 7.83
    tert-butyl acetate 9.93
    decalin 0.09
    glycerin 89.48
    diglyme 77.15
    acrylic acid 25.76
    isopropyl myristate 4.54
    n-butyric acid 28.1
    acetyl acetate 16.52
    di(2-ethylhexyl) phthalate 7.65
    ethyl propionate 13.46
    nitromethane 151.01
    1,2-diethoxyethane 23.24
    benzonitrile 14.57
    trioctyl phosphate 4.71
    1-bromopropane 2.33
    gamma-valerolactone 140.93
    n-decanol 4.03
    triethyl phosphate 8.19
    4-methyl-2-pentanol 3.07
    propionitrile 14.51
    vinylene carbonate 28.51
    1,1,2-trichlorotrifluoroethane 94.69
    DMS 13.02
    cumene 0.88
    2-octanol 3.09
    2-hexanone 18.31
    octyl acetate 6.24
    limonene 2.03
    1,2-dimethoxyethane 93.14
    ethyl orthosilicate 7.55
    tributyl phosphate 5.63
    diacetone alcohol 28.18
    N,N-dimethylaniline 6.75
    acrylonitrile 29.57
    aniline 11.03
    1,3-propanediol 50.75
    bromobenzene 3.76
    dibromomethane 5.66
    1,1,2,2-tetrachloroethane 31.02
    2-methyl-cyclohexyl acetate 9.25
    tetrabutyl urea 10.44
    diisobutyl methanol 2.51
    2-phenylethanol 13.24
    styrene 1.59
    dioctyl adipate 9.85
    dimethyl sulfate 48.44
    ethyl butyrate 10.32
    methyl lactate 42.93
    butyl lactate 13.0
    diethyl carbonate 9.34
    propanediol butyl ether 25.14
    triethyl orthoformate 10.63
    p-tert-butyltoluene 1.48
    methyl 4-tert-butylbenzoate 16.62
    morpholine 71.58
    tert-butylamine 2.05
    n-dodecanol 3.14
    dimethoxymethane 125.83
    ethylene carbonate 23.48
    cyrene 34.85
    2-ethoxyethyl acetate 20.23
    2-ethylhexyl acetate 5.97
    1,2,4-trichlorobenzene 9.56
    4-methylpyridine 20.99
    dibutyl ether 4.85
    2,6-dimethyl-4-heptanol 2.51
    DEF 40.56
    dimethyl isosorbide 43.01
    tetrachloroethylene 13.18
    eugenol 22.66
    triacetin 18.24
    span 80 18.12
    1,4-butanediol 23.96
    1,1-dichloroethane 8.35
    2-methyl-1-pentanol 7.93
    methyl formate 64.19
    2-methyl-1-butanol 7.36
    n-decane 0.22
    butyronitrile 12.96
    3,7-dimethyl-1-octanol 4.3
    1-chlorooctane 1.34
    1-chlorotetradecane 0.78
    n-nonane 0.16
    undecane 0.19
    tert-butylcyclohexane 0.09
    cyclooctane 0.04
    cyclopentanol 13.99
    tetrahydropyran 17.97
    tert-amyl methyl ether 4.48
    2,5,8-trioxanonane 57.62
    1-hexene 0.29
    2-isopropoxyethanol 37.82
    2,2,2-trifluoroethanol 19.64
    methyl butyrate 19.58

    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