CAS 4547-02-8

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Also known as: 4547-02-8, Benzp-dinitride-thio-ketone, Thionordazepam, Thionordiazepam, 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione, 7-chloro-5-phenyl-1h-benzo[e]-[1,4]diazepine-2(3h)-thione

Molecular Formula

C₁₅H₁₁ClN₂S

Molecular Weight

286.8 g/mol

InChI Key

ULILTJWAJZIROM-UHFFFAOYSA-N

FDA UNII

U953L6ZT3X

1 2D Structure

CAS 4547-02-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

2.1.2 InChI

InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)

2.1.3 InChI Key

ULILTJWAJZIROM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(=S)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

U953L6ZT3X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4547-02-8

2. Benzp-dinitride-thio-ketone

3. Thionordazepam

4. Thionordiazepam

5. 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

6. 7-chloro-5-phenyl-1h-benzo[e]-[1,4]diazepine-2(3h)-thione

7. Demethylsulazepam

8. 7-chloro-1,3-dihydro-5-phenyl-2h-1,4-benzodiazepine-2-thione

9. Mls000546748

10. 7-chloro-5-phenyl-1,3-dihydro-2h-1,4-benzodiazepine-2-thione

11. U953l6zt3x

12. Chembl1492697

13. 7-chloro-1,3-dihydro-5-phenyl-2h-1,4-benzodiazepin-2-thione

14. Smr000113873

15. 1,3-dihydro-7-chloro-5-phenyl-2h-1,4-benzodiazepine-2-thione

16. 7-chloranyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

17. 2h-1,4-benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl-

18. Unii-u953l6zt3x

19. Cid_826706

20. Schembl7323716

21. Schembl11530714

22. Bdbm71907

23. Dtxsid201342681

24. Hms2342p04

25. (z)-7-chloro-5-phenyl-1h-benzo[e][1,4]diazepine-2(3h)-thione

26. Bdbm50452426

27. Mfcd02068928

28. Zinc38337185

29. Akos005067468

30. Ac-8701

31. Ds-17472

32. Db-070654

33. Cs-0151398

34. Vu0474026-1

35. A51082

36. A826812

37. Ae-641/00770055

38. 7-chloro-5phenyl-3-h-1,4-benzodiazepine-2-thione

39. Q-201825

40. 1,3-dihydro-5-phenyl-7-chloro-2h-1,4-benzodiazepine-2-thione

41. 1,3-dihydro-7chloro-5phenyl-2h-1,4-benzodiazepine-2-thione

42. 7-chloro-2,3-dihydro-5-phenyl-1h-1,4-benzodiazepine-2-thione

43. 7-chloro-5-phenyl-1,3-dihydro-[1,4]benzodiazepine-2-thione

44. 7-chloro-1,3-dihydro-5-phenyl-2h-1,4-benzenodiazepine-2-thione

45. 9-chloro-6-phenyl-2.5-diazabicyclo[5.4.0]undeca-1(7),5,8,10-tetraene-3-thione

2.4 Create Date

2005-03-28

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₁ClN₂S
Molecular Weight	286.8 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	286.0331472 g/mol
Monoisotopic Mass	286.0331472 g/mol
Topological Polar Surface Area	56.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	376
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1