N,N'-Bis(2-benzothiazolylmercaptomethyl)urea

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  • Identifiers

    CAS number
    64216-20-2

    Molecular formula
    C17H14N4OS4

    SMILES
    C1=CC=C2C(=C1)N=C(S2)C(NC(=O)NC(C3=NC4=CC=CC=C4S3)S)S

    Safety labels

  • Odor profile

    Fragrance
    Meaty 53.34%
    Savory 40.93%
    Roasted 40.78%
    Cooked 40.43%
    Sulfurous 37.67%
    Odorless 34.43%
    Fruity 27.93%
    Burnt 27.82%
    Fatty 25.68%
    Cheesy 21.93%

     

    Flavor
    Bitter 75.3%
    Odorless 37.87%
    Roasted 26.2%
    Bland 25.56%
    Scallion 20.42%
    Cooked 20.17%
    Sweet-like 19.78%
    Nitrile 19.58%
    Taco 19.06%
    Mild 19.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    2.41 (strong acid)

    Molecular weight
    418.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    199°C

    Melting point expt.

    • 428 °F (NTP, 1992)

    Flash point

    • 253.26 ˚C est.

    Solubility expt.

    • less than 0.1 mg/mL at 68 °F (NTP, 1992)

  • Synonyms

    • 1,3-Bis(2-Benzothiazolylmercaptomethyl) Urea
    • Urea, N,N'-bis(2-benzothiazolylmercaptomethyl)-
    • 64216-20-2
    • N,N'-Bis(2-benzothiazolylmercaptomethyl)urea
    • RefChem:358382
    • SCHEMBL181288
    • DTXSID3024607
    • 1,3-Bis(2-benzothiazolyl-mercaptomethyl)urea
    • N,Na(2)-Bis(2-benzothiazolylmercaptomethyl)urea
    • N,N'-Bis[(1,3-benzothiazol-2-yl)(sulfanyl)methyl]urea
    • 64216-20-2

  • Applications

    N,N'-Bis(2-benzothiazolylmercaptomethyl)urea (CAS 64216-20-2) can be used as an intermediate in the synthesis of benzothiazole-containing heterocycles. In rubber and polymer formulations, it may serve as a vulcanization accelerator or a crosslinking agent due to its two mercaptomethyl thiol groups, enabling network formation. In coatings and inks, its sulfur-donor functionality can act as a chelating ligand for metal ions and potentially improve stability and adhesion of formulations. It may be considered as a precursor or intermediate for colorant and dye chemistries related to the benzothiazole scaffold, and its thioalkyl functionality could be evaluated as an additive in polymer systems to influence curing behavior and compatibility.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.36
    methanol 3.36
    isopropanol 0.95
    water 0.02
    ethyl acetate 1.68
    n-propanol 2.23
    acetone 2.19
    n-butanol 2.08
    acetonitrile 0.69
    DMF 80.61
    toluene 0.12
    isobutanol 1.26
    1,4-dioxane 4.52
    methyl acetate 2.84
    THF 20.17
    2-butanone 6.01
    n-pentanol 2.45
    sec-butanol 1.86
    n-hexane 0.02
    ethylene glycol 2.0
    NMP 31.04
    cyclohexane 0.01
    DMSO 21.09
    n-butyl acetate 2.89
    n-octanol 1.77
    chloroform 2.15
    n-propyl acetate 2.86
    acetic acid 3.22
    dichloromethane 2.24
    cyclohexanone 7.89
    propylene glycol 2.64
    isopropyl acetate 1.08
    DMAc 82.34
    2-ethoxyethanol 13.23
    isopentanol 1.55
    n-heptane 0.03
    ethyl formate 3.11
    1,2-dichloroethane 1.1
    n-hexanol 1.61
    2-methoxyethanol 22.48
    isobutyl acetate 1.45
    tetrachloromethane 0.12
    n-pentyl acetate 4.15
    transcutol 17.04
    n-heptanol 2.24
    ethylbenzene 0.21
    MIBK 1.37
    2-propoxyethanol 14.06
    tert-butanol 0.58
    MTBE 0.52
    2-butoxyethanol 12.26
    propionic acid 3.33
    o-xylene 0.11
    formic acid 5.23
    diethyl ether 0.55
    m-xylene 0.08
    p-xylene 0.31
    chlorobenzene 0.5
    dimethyl carbonate 3.28
    n-octane 0.03
    formamide 9.48
    cyclopentanone 16.12
    2-pentanone 3.05
    anisole 1.52
    cyclopentyl methyl ether 1.47
    gamma-butyrolactone 15.39
    1-methoxy-2-propanol 12.25
    pyridine 6.18
    3-pentanone 2.18
    furfural 16.05
    n-dodecane 0.04
    diethylene glycol 11.04
    diisopropyl ether 0.1
    tert-amyl alcohol 1.26
    acetylacetone 3.62
    n-hexadecane 0.05
    acetophenone 3.42
    methyl propionate 3.59
    isopentyl acetate 2.48
    trichloroethylene 4.05
    n-nonanol 2.07
    cyclohexanol 1.07
    benzyl alcohol 3.31
    2-ethylhexanol 1.13
    isooctanol 1.64
    dipropyl ether 1.12
    1,2-dichlorobenzene 0.63
    ethyl lactate 4.68
    propylene carbonate 5.24
    n-methylformamide 13.42
    2-pentanol 0.85
    n-pentane 0.01
    1-propoxy-2-propanol 8.08
    1-methoxy-2-propyl acetate 4.7
    2-(2-methoxypropoxy) propanol 9.79
    mesitylene 0.05
    ε-caprolactone 8.97
    p-cymene 0.22
    epichlorohydrin 14.89
    1,1,1-trichloroethane 0.38
    2-aminoethanol 4.14
    morpholine-4-carbaldehyde 32.68
    sulfolane 21.07
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 4.13
    n-hexyl acetate 4.01
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 13.16
    sec-butyl acetate 1.61
    tert-butyl acetate 1.0
    decalin 0.02
    glycerin 8.55
    diglyme 20.61
    acrylic acid 4.37
    isopropyl myristate 1.55
    n-butyric acid 3.98
    acetyl acetate 0.82
    di(2-ethylhexyl) phthalate 3.07
    ethyl propionate 2.63
    nitromethane 7.36
    1,2-diethoxyethane 4.51
    benzonitrile 2.46
    trioctyl phosphate 2.05
    1-bromopropane 0.46
    gamma-valerolactone 34.12
    n-decanol 1.48
    triethyl phosphate 1.93
    4-methyl-2-pentanol 0.46
    propionitrile 1.37
    vinylene carbonate 5.67
    1,1,2-trichlorotrifluoroethane 16.25
    DMS 3.06
    cumene 0.16
    2-octanol 1.47
    2-hexanone 4.06
    octyl acetate 2.59
    limonene 0.26
    1,2-dimethoxyethane 18.57
    ethyl orthosilicate 1.83
    tributyl phosphate 2.23
    diacetone alcohol 3.63
    N,N-dimethylaniline 1.25
    acrylonitrile 3.21
    aniline 1.15
    1,3-propanediol 6.17
    bromobenzene 0.32
    dibromomethane 0.82
    1,1,2,2-tetrachloroethane 3.37
    2-methyl-cyclohexyl acetate 2.53
    tetrabutyl urea 5.11
    diisobutyl methanol 0.43
    2-phenylethanol 3.07
    styrene 0.27
    dioctyl adipate 3.56
    dimethyl sulfate 7.25
    ethyl butyrate 2.66
    methyl lactate 6.86
    butyl lactate 7.02
    diethyl carbonate 1.97
    propanediol butyl ether 9.5
    triethyl orthoformate 2.79
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 4.87
    morpholine 9.79
    tert-butylamine 0.18
    n-dodecanol 1.03
    dimethoxymethane 12.6
    ethylene carbonate 3.7
    cyrene 11.28
    2-ethoxyethyl acetate 7.24
    2-ethylhexyl acetate 2.02
    1,2,4-trichlorobenzene 1.09
    4-methylpyridine 3.42
    dibutyl ether 1.61
    2,6-dimethyl-4-heptanol 0.43
    DEF 9.11
    dimethyl isosorbide 12.86
    tetrachloroethylene 1.86
    eugenol 9.53
    triacetin 5.0
    span 80 7.51
    1,4-butanediol 3.2
    1,1-dichloroethane 0.54
    2-methyl-1-pentanol 2.04
    methyl formate 7.98
    2-methyl-1-butanol 2.02
    n-decane 0.06
    butyronitrile 1.43
    3,7-dimethyl-1-octanol 1.14
    1-chlorooctane 0.42
    1-chlorotetradecane 0.2
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 2.21
    tetrahydropyran 2.13
    tert-amyl methyl ether 0.8
    2,5,8-trioxanonane 15.43
    1-hexene 0.2
    2-isopropoxyethanol 6.7
    2,2,2-trifluoroethanol 2.33
    methyl butyrate 4.48

    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