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    PharmaCompass

    Chemistry

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    Also known as: 1094456-22-0, 5-mercapto-1h-benzimidazole, Schembl1286646, Zinc34414424, Akos009323881
    Molecular Formula
    C7H6N2S
    Molecular Weight
    150.20  g/mol
    InChI Key
    SOMKOFZJHWCRCJ-UHFFFAOYSA-N
    CAS 1094456-22-0
    1 2D Structure

    CAS 1094456-22-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3H-benzimidazole-5-thiol
    2.1.2 InChI
    InChI=1S/C7H6N2S/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9)
    2.1.3 InChI Key
    SOMKOFZJHWCRCJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1S)NC=N2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1094456-22-0

    2. 5-mercapto-1h-benzimidazole

    3. Schembl1286646

    4. Zinc34414424

    5. Akos009323881

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 150.20 g/mol
    Molecular Formula C7H6N2S
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass150.02516937 g/mol
    Monoisotopic Mass150.02516937 g/mol
    Topological Polar Surface Area29.7 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity129
    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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