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    CAS 106649-96-1

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    CAS 106649-96-1
    Also known as: 106649-96-1, 8535iq0676, [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate, Carbamimidothioic acid, (2-((aminoiminomethyl)amino)-4-thiazolyl)methyl ester, (2-((diaminomethylene)amino)thiazol-4-yl)methyl carbamimidothioate, Famotidine impurity h [ep]
    Molecular Formula
    C6H10N6S2
    Molecular Weight
    230.3  g/mol
    InChI Key
    QUBHCMPAOWIZMT-UHFFFAOYSA-N
    FDA UNII
    8535IQ0676
    1 2D Structure

    CAS 106649-96-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate
    2.1.2 InChI
    InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)
    2.1.3 InChI Key
    QUBHCMPAOWIZMT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(N=C(S1)N=C(N)N)CSC(=N)N
    2.2 Other Identifiers
    2.2.1 UNII
    8535IQ0676
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 106649-96-1

    2. 8535iq0676

    3. [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl Carbamimidothioate

    4. Carbamimidothioic Acid, (2-((aminoiminomethyl)amino)-4-thiazolyl)methyl Ester

    5. (2-((diaminomethylene)amino)thiazol-4-yl)methyl Carbamimidothioate

    6. Famotidine Impurity H [ep]

    7. Unii-8535iq0676

    8. Starbld0008947

    9. Schembl1903834

    10. Schembl10782626

    11. Dtxsid50147717

    12. Zinc2241666

    13. Famotidine Impurity H [ep Impurity]

    14. S-[(2-guanidino-4-thiazolyl)methyl]isothiourea

    15. S-[(2-guanidino-thiazol-4-yl)methyl]isothiourea

    16. Q27269585

    2.4 Create Date
    2005-07-13
    3 Chemical and Physical Properties
    Molecular Weight 230.3 g/mol
    Molecular Formula C6H10N6S2
    XLogP30.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass230.04083669 g/mol
    Monoisotopic Mass230.04083669 g/mol
    Topological Polar Surface Area181 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity239
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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