CAS 104617-49-4

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3 End Use APIs
7 Related Intermediates

Chemistry

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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

CAS 104617-49-4

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 Formula	C₇H₁₁N₃S
Molecular Weight	169.25 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	169.06736854 g/mol
Monoisotopic Mass	169.06736854 g/mol
Topological Polar Surface Area	93.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	153
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1