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    CAS 104617-49-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 104617-49-4, 4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine, 106006-83-1, 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine, 2,6-benzothiazolediamine, 4,5,6,7-tetrahydro-, Mfcd07771983
    Molecular Formula
    C7H11N3S
    Molecular Weight
    169.25  g/mol
    InChI Key
    DRRYZHHKWSHHFT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
    2.1.2 InChI
    InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
    2.1.3 InChI Key
    DRRYZHHKWSHHFT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(CC1N)SC(=N2)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 104617-49-4

    2. 4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine

    3. 106006-83-1

    4. 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

    5. 2,6-benzothiazolediamine, 4,5,6,7-tetrahydro-

    6. Mfcd07771983

    7. (+/-)-2,6-diamino-4,5,6,7-tetrahydrobenzothiazole

    8. (s)-4,5,6,7-tetrahydro-2,6-benzothiazolediamine

    9. Mfcd07368003

    10. Mfcd07369986

    11. ( Inverted Exclamation Marka)-2,6-diamino-4,5,6,7-tetrahydrobenzothiazole

    12. 4,5,6,7-tetrahydro-2,6-benzothiazolediamine

    13. Pramipexole Impurity 42

    14. 2,6-diamino-4,5,6,7-tetrahydro-benzthiazole

    15. 4,5,6,7-tetrahydro-2,6-benzothiazole Diamine

    16. Schembl306888

    17. Dtxsid60909060

    18. Act02327

    19. Act03825

    20. ( Inverted Exclamation Marka)-2,6-diamino-4,5,6,7- Tetrahydrobenzothiazole

    21. Akos000138066

    22. Ac-5319

    23. Sb17766

    24. Sb21609

    25. 112gi014

    26. As-12934

    27. Sy007512

    28. Sy020516

    29. Sy021991

    30. Db-005879

    31. Db-013674

    32. Cs-0037494

    33. Ft-0601674

    34. Ft-0602641

    35. Ft-0630313

    36. 2,6 Diamino-4,5,6,7-tetrahydro-benzothiazole

    37. 2,6-diamino-4,5,6,7-tetrahydro Benzothiazole

    38. 2,6-diamino-4,5,6,7-tetrahydro-benzothiazole

    39. 2,6-diamino- 4,5,6,7-tetrahydro-benzthiazole

    40. 617d494

    41. A801018

    42. A855332

    43. (r)-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine

    44. J-500030

    45. J-502460

    46. J-507394

    47. Q-200203

    48. 2,6-diamino-4,5,6,7-tetrahydro-1,3-benzothiazole

    49. Racemic 2,6 Diamino-4,5,6,7-tetrahydro-benzothiazole

    50. Racemic 2,6-diamino-4,5,6,7-tetrahydro Benzothiazole

    51. 2,6-diamino-4,5,6,7-tetrahydrobenzo[d]thiazole

    52. 2-imino-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-6-amine

    53. (+/-)-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 169.25 g/mol
    Molecular Formula C7H11N3S
    XLogP30.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass169.06736854 g/mol
    Monoisotopic Mass169.06736854 g/mol
    Topological Polar Surface Area93.2 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity153
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1