Pyrimidine-2-thiol

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  • Identifiers

    CAS number
    1450-85-7

    Molecular formula
    C4H4N2S

    SMILES
    C1=CNC(=S)N=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 42.7%
    Burnt 42.02%
    Nutty 41.04%
    Pungent 36.79%
    Odorless 32.89%
    Roasted 30.29%
    Garlic 29.76%
    Onion 29.43%
    Meaty 27.91%
    Alliaceous 26.76%

     

    Flavor
    Bitter 53.62%
    Nutty 45.21%
    Sulfur 26.41%
    Pungent 22.98%
    Roasted 22.33%
    Bread crust 21.94%
    Roasted peanuts 21.39%
    Odorless 20.95%
    Cocoa 20.7%
    Mold 20.66%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    7.49 (neutral)

    Molecular weight
    112.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    344°C

    Flash point

    • 113.38 ˚C est.

  • Synonyms

    • 2-Mercaptopyrimidine
    • 1450-85-7
    • Pyrimidine-2-thiol
    • 2-Pyrimidinethiol
    • 2-Thiopyrimidine
    • Pyrimidine-2(1H)-thione
    • 2(1H)-Pyrimidinethione
    • 131242-36-9
    • 1H-pyrimidine-2-thione
    • Pyrimidinethione
    • 2-Pyrimidinethione
    • thiopyrimidine
    • CHEBI:53576
    • MFCD00006073
    • pyrimidine-2-thione
    • 1,2-dihydropyrimidine-2-thione
    • DTXSID6049220
    • EINECS 215-917-3
    • DTXCID8029076
    • NSC48073
    • NSC 48073
    • NSC-48073
    • NSC 193522
    • NSC-193522
    • pyrimidine, 2-mercapto-
    • 2-Pyrimidinethiol (9CI)
    • Pyrimidine-1-thiol
    • 2-sulfanylpyrimidine
    • mercaptopyrimidine
    • 2-thioxopyrimidine
    • MPY
    • 2-Pyrimidinethiol #
    • 2-mercapto pyrimidine
    • 2-mercapto-pyrimidine
    • Epitope ID:120364
    • 2-Mercaptopyrimidine, 98%
    • SCHEMBL37899
    • 53745-18-9
    • T72Z5M7P5T
    • 2-(1H)-PYRIMIDINTHIONE
    • CHEMBL1688952
    • SCHEMBL10977267
    • STR00484
    • EINECS 258-741-2
    • Tox21_202805
    • BBL025630
    • NSC193522
    • STL367769
    • AKOS000119746
    • AKOS022187337
    • SB57498
    • NCGC00260351-01
    • SY048492
    • CAS-1450-85-7
    • DB-042770
    • CS-0043556
    • M0937
    • NS00024721
    • EN300-17793
    • E80918
    • AE-473/30363011
    • Q27124108
    • F3329-0411
    • InChI=1/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7
    • 215-917-3

  • Applications

    Pyrimidine-2-thiol (CAS 1450-85-7) is a sulfur-containing heteroaromatic scaffold used primarily as a building block in chemical synthesis. In pharmaceutical and medicinal chemistry, it is commonly evaluated as an intermediate for the preparation of heterocyclic drug candidates and for subsequent functionalization to yield derivatives. It also serves as a scaffold in coordination chemistry, where the sulfur-containing ring can act as a ligand for metal complexes. In the field of materials and specialty chemicals, it may function as a precursor to sulfur-containing pyrimidine derivatives used in dyes, coatings, or polymer formulations. In broader industrial manufacturing, it is employed as a reactive intermediate in the synthesis of more complex pyrimidine-based compounds and related catalysts. It may also be explored in agricultural research as a scaffold for active ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.09
    methanol 39.2
    isopropanol 21.07
    water 1.1
    ethyl acetate 31.83
    n-propanol 21.93
    acetone 86.07
    n-butanol 20.1
    acetonitrile 51.82
    DMF 203.94
    toluene 7.07
    isobutanol 15.94
    1,4-dioxane 55.51
    methyl acetate 44.94
    THF 87.73
    2-butanone 54.27
    n-pentanol 17.01
    sec-butanol 18.1
    n-hexane 0.27
    ethylene glycol 15.92
    NMP 135.6
    cyclohexane 0.44
    DMSO 301.29
    n-butyl acetate 23.36
    n-octanol 5.36
    chloroform 17.74
    n-propyl acetate 18.91
    acetic acid 54.55
    dichloromethane 22.47
    cyclohexanone 44.64
    propylene glycol 12.58
    isopropyl acetate 16.57
    DMAc 200.06
    2-ethoxyethanol 47.31
    isopentanol 18.62
    n-heptane 0.89
    ethyl formate 29.64
    1,2-dichloroethane 19.53
    n-hexanol 12.39
    2-methoxyethanol 74.96
    isobutyl acetate 11.86
    tetrachloromethane 2.68
    n-pentyl acetate 14.73
    transcutol 110.07
    n-heptanol 7.05
    ethylbenzene 2.71
    MIBK 17.95
    2-propoxyethanol 38.54
    tert-butanol 28.92
    MTBE 18.92
    2-butoxyethanol 23.82
    propionic acid 24.58
    o-xylene 5.83
    formic acid 32.76
    diethyl ether 16.31
    m-xylene 5.36
    p-xylene 4.51
    chlorobenzene 11.48
    dimethyl carbonate 22.8
    n-octane 0.31
    formamide 53.22
    cyclopentanone 68.45
    2-pentanone 34.18
    anisole 17.58
    cyclopentyl methyl ether 21.53
    gamma-butyrolactone 72.75
    1-methoxy-2-propanol 44.97
    pyridine 47.23
    3-pentanone 25.47
    furfural 85.12
    n-dodecane 0.37
    diethylene glycol 44.32
    diisopropyl ether 4.45
    tert-amyl alcohol 22.9
    acetylacetone 45.02
    n-hexadecane 0.43
    acetophenone 21.33
    methyl propionate 32.45
    isopentyl acetate 18.97
    trichloroethylene 37.31
    n-nonanol 5.57
    cyclohexanol 12.91
    benzyl alcohol 19.66
    2-ethylhexanol 8.63
    isooctanol 6.58
    dipropyl ether 11.47
    1,2-dichlorobenzene 10.75
    ethyl lactate 14.47
    propylene carbonate 32.23
    n-methylformamide 67.64
    2-pentanol 11.58
    n-pentane 0.46
    1-propoxy-2-propanol 28.61
    1-methoxy-2-propyl acetate 28.78
    2-(2-methoxypropoxy) propanol 33.35
    mesitylene 3.32
    ε-caprolactone 36.99
    p-cymene 4.51
    epichlorohydrin 66.26
    1,1,1-trichloroethane 13.63
    2-aminoethanol 21.28
    morpholine-4-carbaldehyde 114.14
    sulfolane 101.58
    2,2,4-trimethylpentane 0.57
    2-methyltetrahydrofuran 41.07
    n-hexyl acetate 13.79
    isooctane 0.44
    2-(2-butoxyethoxy)ethanol 37.75
    sec-butyl acetate 11.87
    tert-butyl acetate 17.24
    decalin 0.47
    glycerin 27.32
    diglyme 70.0
    acrylic acid 29.16
    isopropyl myristate 7.29
    n-butyric acid 30.41
    acetyl acetate 21.17
    di(2-ethylhexyl) phthalate 11.58
    ethyl propionate 16.13
    nitromethane 125.35
    1,2-diethoxyethane 31.38
    benzonitrile 25.0
    trioctyl phosphate 7.37
    1-bromopropane 8.17
    gamma-valerolactone 103.53
    n-decanol 4.82
    triethyl phosphate 10.99
    4-methyl-2-pentanol 8.01
    propionitrile 29.56
    vinylene carbonate 32.92
    1,1,2-trichlorotrifluoroethane 53.57
    DMS 19.2
    cumene 2.63
    2-octanol 4.64
    2-hexanone 20.65
    octyl acetate 9.61
    limonene 6.14
    1,2-dimethoxyethane 69.35
    ethyl orthosilicate 10.35
    tributyl phosphate 9.32
    diacetone alcohol 29.34
    N,N-dimethylaniline 13.72
    acrylonitrile 41.25
    aniline 19.75
    1,3-propanediol 29.64
    bromobenzene 8.11
    dibromomethane 11.69
    1,1,2,2-tetrachloroethane 27.31
    2-methyl-cyclohexyl acetate 13.54
    tetrabutyl urea 14.6
    diisobutyl methanol 6.69
    2-phenylethanol 17.38
    styrene 4.24
    dioctyl adipate 13.71
    dimethyl sulfate 47.8
    ethyl butyrate 17.64
    methyl lactate 24.07
    butyl lactate 16.03
    diethyl carbonate 13.33
    propanediol butyl ether 22.02
    triethyl orthoformate 14.23
    p-tert-butyltoluene 4.51
    methyl 4-tert-butylbenzoate 19.94
    morpholine 62.59
    tert-butylamine 12.08
    n-dodecanol 4.11
    dimethoxymethane 66.37
    ethylene carbonate 26.27
    cyrene 33.37
    2-ethoxyethyl acetate 28.14
    2-ethylhexyl acetate 14.4
    1,2,4-trichlorobenzene 16.94
    4-methylpyridine 44.0
    dibutyl ether 7.35
    2,6-dimethyl-4-heptanol 6.69
    DEF 49.12
    dimethyl isosorbide 48.9
    tetrachloroethylene 14.65
    eugenol 24.4
    triacetin 21.4
    span 80 21.06
    1,4-butanediol 16.36
    1,1-dichloroethane 16.16
    2-methyl-1-pentanol 15.62
    methyl formate 48.99
    2-methyl-1-butanol 17.04
    n-decane 0.47
    butyronitrile 27.71
    3,7-dimethyl-1-octanol 7.46
    1-chlorooctane 2.3
    1-chlorotetradecane 1.44
    n-nonane 0.38
    undecane 0.41
    tert-butylcyclohexane 0.55
    cyclooctane 0.22
    cyclopentanol 18.9
    tetrahydropyran 28.0
    tert-amyl methyl ether 14.35
    2,5,8-trioxanonane 56.98
    1-hexene 1.84
    2-isopropoxyethanol 30.1
    2,2,2-trifluoroethanol 22.74
    methyl butyrate 21.77

    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