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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 106492-70-0, N-sulphamyl-3-chloropropioamidine, 3-chloro-n'-sulfamoylpropanimidamide, Schembl17726960, Akos006294949, Akos024367245
    Molecular Formula
    C3H8ClN3O2S
    Molecular Weight
    185.63  g/mol
    InChI Key
    QZFCNUHDVLMXDA-UHFFFAOYSA-N
    CAS 106649-95-0
    1 2D Structure

    CAS 106649-95-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-chloro-N'-sulfamoylpropanimidamide
    2.1.2 InChI
    InChI=1S/C3H8ClN3O2S/c4-2-1-3(5)7-10(6,8)9/h1-2H2,(H2,5,7)(H2,6,8,9)
    2.1.3 InChI Key
    QZFCNUHDVLMXDA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CCl)C(=NS(=O)(=O)N)N
    2.1.5 Isomeric SMILES
    C(CCl)/C(=N/S(=O)(=O)N)/N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 106492-70-0

    2. N-sulphamyl-3-chloropropioamidine

    3. 3-chloro-n'-sulfamoylpropanimidamide

    4. Schembl17726960

    5. Akos006294949

    6. Akos024367245

    7. 92c700

    8. A911256

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 185.63 g/mol
    Molecular Formula C3H8ClN3O2S
    XLogP3-1.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass185.0025754 g/mol
    Monoisotopic Mass185.0025754 g/mol
    Topological Polar Surface Area107 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity216
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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