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    CAS 172152-53-3

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    CAS 172152-53-3
    Also known as: 172152-53-3, 5-(1h-pyrrol-1-yl)-2-mercaptobenzimidazole, 5-pyrrol-1-yl-1,3-dihydrobenzimidazole-2-thione, Schembl1253211, Dtxsid60614268, Amy38184
    Molecular Formula
    C11H9N3S
    Molecular Weight
    215.28  g/mol
    InChI Key
    YYXGYVYKGRUILQ-UHFFFAOYSA-N
    1 2D Structure

    CAS 172152-53-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-pyrrol-1-yl-1,3-dihydrobenzimidazole-2-thione
    2.1.2 InChI
    InChI=1S/C11H9N3S/c15-11-12-9-4-3-8(7-10(9)13-11)14-5-1-2-6-14/h1-7H,(H2,12,13,15)
    2.1.3 InChI Key
    YYXGYVYKGRUILQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CN(C=C1)C2=CC3=C(C=C2)NC(=S)N3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 172152-53-3

    2. 5-(1h-pyrrol-1-yl)-2-mercaptobenzimidazole

    3. 5-pyrrol-1-yl-1,3-dihydrobenzimidazole-2-thione

    4. Schembl1253211

    5. Dtxsid60614268

    6. Amy38184

    7. Bcp20558

    8. Zinc45331774

    9. Akos015918146

    10. As-82566

    11. Db-064842

    12. Ft-0760810

    13. Pyrrol-1-yl)-1h-benzo[d]imidazole-2-thiol

    14. A23568

    15. E77661

    16. 6-(1h-pyrrole-1-yl)-1h-benzoimidazole-2-thiol

    17. 5-(1h-pyrrol-1-yl)-1,3-dihydro-2h-benzimidazole-2-thione

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 215.28 g/mol
    Molecular Formula C11H9N3S
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass215.05171847 g/mol
    Monoisotopic Mass215.05171847 g/mol
    Topological Polar Surface Area61.1 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity263
    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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