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    CAS 38642-74-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 38642-74-9, 2-cyano-phenothiazine, 2-cyanophenothiazine, 2-cyano phenothiazine, Phenothiazine-2-carbonitrile, 2-phenothiazinecarbonitrile
    Molecular Formula
    C13H8N2S
    Molecular Weight
    224.28  g/mol
    InChI Key
    XZSIGWOVDPSPMG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    10H-phenothiazine-2-carbonitrile
    2.1.2 InChI
    InChI=1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H
    2.1.3 InChI Key
    XZSIGWOVDPSPMG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 38642-74-9

    2. 2-cyano-phenothiazine

    3. 2-cyanophenothiazine

    4. 2-cyano Phenothiazine

    5. Phenothiazine-2-carbonitrile

    6. 2-phenothiazinecarbonitrile

    7. 2-cyano-10h-phenothiazine

    8. Einecs 254-057-3

    9. Nsc170554

    10. Nsc 170554

    11. Periciazine M (ring)

    12. Unii-9gl34yy2gv

    13. 9gl34yy2gv

    14. Schembl4073961

    15. Chembl4795388

    16. Dtxsid50191957

    17. Am958

    18. Bcp25907

    19. Cs-m1886

    20. Zinc1688610

    21. Akos015915312

    22. Nsc-170554

    23. As-12336

    24. Db-049312

    25. Ft-0612115

    26. P2308

    27. 642p749

    28. A824208

    29. W-106472

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 224.28 g/mol
    Molecular Formula C13H8N2S
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass224.04081944 g/mol
    Monoisotopic Mass224.04081944 g/mol
    Topological Polar Surface Area61.1 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity308
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1