N-(Aminoiminomethyl)-L-cysteine

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  • Identifiers

    CAS number
    40454-21-5

    Molecular formula
    C4H9N3O2S

    SMILES
    C([C@@H](C(=O)O)N=C(N)N)S

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.57%
    Meaty 48.61%
    Savory 40.22%
    Sulfurous 36.47%
    Cooked 27.53%
    Roasted 27.38%
    Cheesy 22.62%
    Fishy 22.01%
    Pungent 19.58%
    Beefy 19.25%

     

    Flavor
    Odorless 53.63%
    Bitter 34.19%
    Mild 31.66%
    Bland 27.25%
    Cooked 24.51%
    Roasted 24.37%
    Sulfury 23.17%
    Yeast 21.72%
    Faint 21.26%
    Sweet-like 20.69%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.2

    pKa est.
    8.37 (weak base)

    Molecular weight
    163.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    343°C

    Flash point

    • 148.23 ˚C est.

  • Synonyms

    • 40454-21-5
    • IQB-782
    • n-guanylcysteine
    • L-Cysteine, N-(aminoiminomethyl)-
    • N-Guanidine-beta-mercaptoalanine
    • 48PVL851ID
    • N-(Aminoiminomethyl)-L-cysteine
    • DTXSID90193470
    • RefChem:926937
    • DTXCID00115961
    • N-Amidino-L-cysteine
    • N-Guanyl-cysteine
    • GUANYL-CYS-OH
    • amidinocysteine
    • (2R)-2-(diaminomethylideneamino)-3-sulfanylpropanoic acid
    • N-Amidinocysteine
    • Iqb 782
    • EINECS 254-925-1
    • N-GUANYL-L-CYSTEINE
    • BRN 2087654
    • UNII-48PVL851ID
    • CYSTEINE, N-AMIDINO-, L-
    • CYSTEINE, N-AMIDINO-
    • orb1709402
    • SCHEMBL2793250
    • SCHEMBL27986263
    • XWRZKLKALVJDDS-REOHCLBHSA-N
    • N-(Diaminomethylidene)-L-cysteine
    • AKOS006271403
    • DA-54366
    • HY-105940
    • 2-GUANIDINO-3-MERCAPTOPROPIONIC ACID
    • CS-0026990
    • NS00030794
    • Q27259168
    • 40454-21-5

  • Applications

    N-(Aminoiminomethyl)-L-cysteine, CAS 40454-21-5, is typically used as an organic synthesis intermediate and building block for amino acid derivatives and peptidomimetics. In industrial formulations it can function as a chelating ligand for metal ions in catalysts and in stabilization systems, and as a reactive functional additive in polymers, coatings, and inks. In cosmetics and personal care, it may be evaluated as a cysteine-derived functional ingredient for conditioning or formulation stability. In pharmaceutical research and development (R&D), it is often used as an intermediate or starting point for the design of new drug-like compounds. In agriculture it may be considered as a chelating agent to improve micronutrient availability in fertilizer formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.31
    methanol 3.23
    isopropanol 0.53
    water 29.26
    ethyl acetate 0.29
    n-propanol 0.67
    acetone 1.39
    n-butanol 0.4
    acetonitrile 0.35
    DMF 22.04
    toluene 0.09
    isobutanol 0.34
    1,4-dioxane 0.68
    methyl acetate 0.34
    THF 2.15
    2-butanone 0.51
    n-pentanol 0.33
    sec-butanol 0.33
    n-hexane 0.07
    ethylene glycol 7.93
    NMP 16.6
    cyclohexane 0.03
    DMSO 56.51
    n-butyl acetate 0.43
    n-octanol 0.31
    chloroform 0.2
    n-propyl acetate 0.24
    acetic acid 4.11
    dichloromethane 0.28
    cyclohexanone 1.18
    propylene glycol 3.29
    isopropyl acetate 0.21
    DMAc 16.22
    2-ethoxyethanol 3.24
    isopentanol 0.36
    n-heptane 0.08
    ethyl formate 1.56
    1,2-dichloroethane 0.25
    n-hexanol 0.56
    2-methoxyethanol 8.99
    isobutyl acetate 0.12
    tetrachloromethane 0.2
    n-pentyl acetate 0.3
    transcutol 1.64
    n-heptanol 0.52
    ethylbenzene 0.11
    MIBK 0.32
    2-propoxyethanol 3.68
    tert-butanol 0.72
    MTBE 0.14
    2-butoxyethanol 2.36
    propionic acid 1.11
    o-xylene 0.17
    formic acid 25.27
    diethyl ether 0.15
    m-xylene 0.13
    p-xylene 0.16
    chlorobenzene 0.08
    dimethyl carbonate 0.72
    n-octane 0.04
    formamide 16.28
    cyclopentanone 2.75
    2-pentanone 0.45
    anisole 0.24
    cyclopentyl methyl ether 0.51
    gamma-butyrolactone 3.97
    1-methoxy-2-propanol 3.28
    pyridine 0.6
    3-pentanone 0.36
    furfural 7.45
    n-dodecane 0.03
    diethylene glycol 9.06
    diisopropyl ether 0.06
    tert-amyl alcohol 0.53
    acetylacetone 1.14
    n-hexadecane 0.03
    acetophenone 0.61
    methyl propionate 0.5
    isopentyl acetate 0.36
    trichloroethylene 0.41
    n-nonanol 0.33
    cyclohexanol 0.32
    benzyl alcohol 0.57
    2-ethylhexanol 0.34
    isooctanol 0.38
    dipropyl ether 0.3
    1,2-dichlorobenzene 0.16
    ethyl lactate 0.94
    propylene carbonate 1.68
    n-methylformamide 8.22
    2-pentanol 0.21
    n-pentane 0.04
    1-propoxy-2-propanol 1.86
    1-methoxy-2-propyl acetate 0.9
    2-(2-methoxypropoxy) propanol 2.08
    mesitylene 0.13
    ε-caprolactone 1.2
    p-cymene 0.18
    epichlorohydrin 1.67
    1,1,1-trichloroethane 0.15
    2-aminoethanol 5.78
    morpholine-4-carbaldehyde 10.76
    sulfolane 14.22
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 0.54
    n-hexyl acetate 0.32
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 2.13
    sec-butyl acetate 0.12
    tert-butyl acetate 0.3
    decalin 0.03
    glycerin 12.49
    diglyme 3.56
    acrylic acid 2.14
    isopropyl myristate 0.18
    n-butyric acid 1.17
    acetyl acetate 0.32
    di(2-ethylhexyl) phthalate 0.59
    ethyl propionate 0.26
    nitromethane 5.41
    1,2-diethoxyethane 0.31
    benzonitrile 0.36
    trioctyl phosphate 0.49
    1-bromopropane 0.11
    gamma-valerolactone 6.26
    n-decanol 0.26
    triethyl phosphate 0.57
    4-methyl-2-pentanol 0.17
    propionitrile 0.23
    vinylene carbonate 1.68
    1,1,2-trichlorotrifluoroethane 7.38
    DMS 0.4
    cumene 0.12
    2-octanol 0.26
    2-hexanone 0.32
    octyl acetate 0.27
    limonene 0.2
    1,2-dimethoxyethane 3.53
    ethyl orthosilicate 0.45
    tributyl phosphate 0.41
    diacetone alcohol 1.47
    N,N-dimethylaniline 0.48
    acrylonitrile 0.57
    aniline 0.29
    1,3-propanediol 4.06
    bromobenzene 0.07
    dibromomethane 0.19
    1,1,2,2-tetrachloroethane 0.45
    2-methyl-cyclohexyl acetate 0.5
    tetrabutyl urea 0.97
    diisobutyl methanol 0.24
    2-phenylethanol 0.7
    styrene 0.09
    dioctyl adipate 0.38
    dimethyl sulfate 3.81
    ethyl butyrate 0.4
    methyl lactate 2.52
    butyl lactate 1.05
    diethyl carbonate 0.35
    propanediol butyl ether 1.89
    triethyl orthoformate 0.45
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 1.33
    morpholine 1.06
    tert-butylamine 0.27
    n-dodecanol 0.2
    dimethoxymethane 3.31
    ethylene carbonate 1.06
    cyrene 4.13
    2-ethoxyethyl acetate 0.45
    2-ethylhexyl acetate 0.26
    1,2,4-trichlorobenzene 0.2
    4-methylpyridine 0.53
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.24
    DEF 1.61
    dimethyl isosorbide 3.66
    tetrachloroethylene 0.55
    eugenol 1.87
    triacetin 0.63
    span 80 1.64
    1,4-butanediol 1.89
    1,1-dichloroethane 0.11
    2-methyl-1-pentanol 0.27
    methyl formate 6.75
    2-methyl-1-butanol 0.32
    n-decane 0.04
    butyronitrile 0.25
    3,7-dimethyl-1-octanol 0.22
    1-chlorooctane 0.09
    1-chlorotetradecane 0.05
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.03
    cyclooctane 0.03
    cyclopentanol 0.71
    tetrahydropyran 0.23
    tert-amyl methyl ether 0.18
    2,5,8-trioxanonane 3.34
    1-hexene 0.12
    2-isopropoxyethanol 1.2
    2,2,2-trifluoroethanol 4.6
    methyl butyrate 0.49

    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