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    CAS 78441-62-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 78441-62-0, 2-(dimethylaminomethyl)-4-(2-aminoethylthiomethyl)thiazole, 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine, Hhg5bm73j9, Mfcd08703310, 2-thiazolemethanamine, 4-[[(2-aminoethyl)thio]methyl]-n,n-dimethyl-
    Molecular Formula
    C9H17N3S2
    Molecular Weight
    231.4  g/mol
    InChI Key
    FDMDNIIUCZHKFE-UHFFFAOYSA-N
    FDA UNII
    HHG5BM73J9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
    2.1.2 InChI
    InChI=1S/C9H17N3S2/c1-12(2)5-9-11-8(7-14-9)6-13-4-3-10/h7H,3-6,10H2,1-2H3
    2.1.3 InChI Key
    FDMDNIIUCZHKFE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)CC1=NC(=CS1)CSCCN
    2.2 Other Identifiers
    2.2.1 UNII
    HHG5BM73J9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 78441-62-0

    2. 2-(dimethylaminomethyl)-4-(2-aminoethylthiomethyl)thiazole

    3. 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine

    4. Hhg5bm73j9

    5. Mfcd08703310

    6. 2-thiazolemethanamine, 4-[[(2-aminoethyl)thio]methyl]-n,n-dimethyl-

    7. 2-thiazolemethanamine, 4-(((2-aminoethyl)thio)methyl)-n,n-dimethyl-

    8. 4-[[(2-aminoethyl)thio]methyl]-n,n-dimethyl-2-thiazolemethanamine

    9. Einecs 278-909-9

    10. 2-[2-dimethylaminomethyl-4-thiazolylmethylthio]ethylamine

    11. 2-(2-dimethylaminomethyl-4-thiazolylmethylthio)ethylamine

    12. 4-(((2-aminoethyl)thio)methyl)-n,n-dimethyl-2-thiazolemethanamine

    13. Nizatidine Ep Impurity D

    14. Unii-hhg5bm73j9

    15. Schembl4348396

    16. Dtxsid00999768

    17. 4-(((2-aminoethyl)thio)methyl)-n,n-dimethylthiazole-2-methylamine

    18. Zinc34586659

    19. Akos015898888

    20. As-14394

    21. Sy107611

    22. Nizatidine Impurity D [ep Impurity]

    23. Cs-0151294

    24. Ft-0653456

    25. C76510

    26. Fluoresceinmono-beta-d-galactopyranoside

    27. A839421

    28. W-104281

    29. 2-dimethylaminomethyl-4-(2-aminoethyl)thiomethylthiazole

    30. 4-(2-aminoethyl)thiomethyl-2-dimethylaminomethylthiazole

    31. 2-[(2-dimethylaminomethyl-4-thiazolyl)methylthio]ethylamine

    32. 2-([2-(dimethylaminomethyl)-4-thiazolyl]methylthio)ethylamine

    33. 2-(2-dimethylaminomethyl-thiazol-4-ylmethylsulfanyl)-ethylamine

    34. 2-{[2-(dimethylamino)methyl-4-thiazolyl]methylthio}ethylamine

    35. 2-[[[2-[(dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethanamine

    36. 2-[(n,n-dimethylamino)methyl]-4-[(2-aminoethyl)thiomethyl] Thiazole

    37. 2-(((2-((dimethylamino)methyl)thiazol-4-yl)methyl)sulfanyl)ethanamine

    38. 2-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethan-1-amine

    39. 2-[[2-[(dimethylamino)methyl]thiazol-4-yl]methylsulfanyl]ethanamine;2-(dimethylaminomethyl)-4-(2-aminoethylthiomethyl)thiazole

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 231.4 g/mol
    Molecular Formula C9H17N3S2
    XLogP30.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass231.08638990 g/mol
    Monoisotopic Mass231.08638990 g/mol
    Topological Polar Surface Area95.7 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity155
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1