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    CAS 76823-93-3

    BUILDING BLOCK

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    2D Structure
    Also known as: 76823-93-3, 2-(4-(((2-cyanoethyl)thio)methyl)thiazol-2-yl)guanidine, 2-[4-(2-cyanoethylthio)methyl]thiazolyl guanidine, 2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine, 3-[[[2-[(diaminomethylene]amino-4-thiazolyl]thio]propionitrile, 3-(2-(diaminomethyleneamino)thiazol-4-yl)methylthio)propiononitrile
    Molecular Formula
    C8H11N5S2
    Molecular Weight
    241.3  g/mol
    InChI Key
    FSKYYRZENXOYAP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
    2.1.2 InChI
    InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)
    2.1.3 InChI Key
    FSKYYRZENXOYAP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(N=C(S1)N=C(N)N)CSCCC#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 76823-93-3

    2. 2-(4-(((2-cyanoethyl)thio)methyl)thiazol-2-yl)guanidine

    3. 2-[4-(2-cyanoethylthio)methyl]thiazolyl Guanidine

    4. 2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine

    5. 3-[[[2-[(diaminomethylene]amino-4-thiazolyl]thio]propionitrile

    6. 3-(2-(diaminomethyleneamino)thiazol-4-yl)methylthio)propiononitrile

    7. 3-(2-guanidinothiazol-4-ylmethylthio)propanitrile

    8. 3-(2-guanidino-thiazol-4-yl-methylthio)-propionitrile

    9. Ec 403-710-2

    10. N-[4-(cyanoethylthiomethyl)-2-thiazolyl]guanidine

    11. Schembl8699933

    12. Dtxsid90227643

    13. Zinc5019144

    14. Akos015898575

    15. Cs-w012790

    16. Db-056141

    17. Ft-0641616

    18. Ft-0666381

    19. 3-(2-guanidino-4-thiazolylmethylthio)propionitrile

    20. 3-(2-guanidinothiazol-4-ylmethylthio)propionitrile

    21. 3-(2-guanidinothiazol-4-ylmethylthio)propiouitrile

    22. 823c933

    23. A838848

    24. 2-[4-(2-cyanoethylthiomethyl)thiazol-2-yl]guanidine

    25. 2-(4-((2-cyanoethylthio)methyl)thiazol-2-yl)guanidine

    26. 2-[4-(2-cyanoethylthio)methyl]thiazolyl Guanidine, 97%

    27. 2-[4-[(2-cyanoethylthio)methyl]-2-thiazolyl]guanidine

    28. N"-[4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]guanidine

    29. N"-[4[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]-guanidine

    30. N-(4-((2-cyanoethyl)thio)methyl)-2-thiazolyl)guanidine

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 241.3 g/mol
    Molecular Formula C8H11N5S2
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass241.04558772 g/mol
    Monoisotopic Mass241.04558772 g/mol
    Topological Polar Surface Area155 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity268
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1