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    Technical details about CAS 77168-63-9, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 77168-63-9

    BUILDING BLOCK

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    2D Structure
    Also known as: 77168-63-9, 4-(pyridin-4-yl)thiazole-2-thiol, 4-pyridin-4-yl-3h-1,3-thiazole-2-thione, 4-(4-pyridyl)-1,3-thiazole-2-thiol, 2(3h)-thiazolethione, 4-(4-pyridinyl)-, 4-(pyridin-4-yl)thiazole-2(3h)-thione
    Molecular Formula
    C8H6N2S2
    Molecular Weight
    194.3  g/mol
    InChI Key
    LEQNUYXXLYRUNY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-pyridin-4-yl-3H-1,3-thiazole-2-thione
    2.1.2 InChI
    InChI=1S/C8H6N2S2/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)
    2.1.3 InChI Key
    LEQNUYXXLYRUNY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CN=CC=C1C2=CSC(=S)N2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 77168-63-9

    2. 4-(pyridin-4-yl)thiazole-2-thiol

    3. 4-pyridin-4-yl-3h-1,3-thiazole-2-thione

    4. 4-(4-pyridyl)-1,3-thiazole-2-thiol

    5. 2(3h)-thiazolethione, 4-(4-pyridinyl)-

    6. 4-(pyridin-4-yl)thiazole-2(3h)-thione

    7. 4-(4-pyridyl)thiazole-2(3h)-thione

    8. 4-(4-pyridyl)-3h-thiazole-2-thione

    9. Ec 616-441-2

    10. 4-(pyridin-4-yl)-1,3-thiazole-2(3h)-thione

    11. Schembl1810828

    12. Chembl4085253

    13. Dtxsid90625403

    14. 4-pyridin-4-yl-thiazole-2-thiol

    15. Bcp28572

    16. Mfcd11506654

    17. Mfcd22683159

    18. Zinc35572073

    19. Akos006324603

    20. 2(3h)-thiazolethione, 4-(4-pyridinyl)

    21. Ac-27014

    22. Ds-11885

    23. Sy034854

    24. Db-027016

    25. Am20061498

    26. Cs-0096878

    27. Ft-0654915

    28. 168p639

    29. A838990

    30. Q-100823

    31. 4-(4-pyridyl)-3h-thiazole-2-thione;4-(pyridin-4-yl)thiazole-2-thiol

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 194.3 g/mol
    Molecular Formula C8H6N2S2
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass193.99724055 g/mol
    Monoisotopic Mass193.99724055 g/mol
    Topological Polar Surface Area82.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity219
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1