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Also known as: 173997-05-2, Syn117, Nepicastat [inn], Syn-117, 4-(aminomethyl)-3-[(2s)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1h-imidazole-2-thione, Vpg12k4540

Molecular Formula

C₁₄H₁₅F₂N₃S

Molecular Weight

295.35 g/mol

InChI Key

YZZVIKDAOTXDEB-JTQLQIEISA-N

FDA UNII

VPG12K4540

Nepicastat has been investigated for the treatment of Cocaine Dependence and Posttraumatic Stress Disorder.

1 2D Structure

Nepicastat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione

2.1.2 InChI

InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1

2.1.3 InChI Key

YZZVIKDAOTXDEB-JTQLQIEISA-N

2.1.4 Canonical SMILES

C1CC2=C(CC1N3C(=CNC3=S)CN)C=C(C=C2F)F

2.1.5 Isomeric SMILES

C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F

2.2 Other Identifiers

2.2.1 UNII

VPG12K4540

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-aminomethyl-1-(5,7-difluoro-1,2,3,4-tetrahydronaphth-2-yl)-1,3-dihydroimidazole-2-thione

2. Rs 25560-197

3. Rs-25560-197

2.3.2 Depositor-Supplied Synonyms

1. 173997-05-2

2. Syn117

3. Nepicastat [inn]

4. Syn-117

5. 4-(aminomethyl)-3-[(2s)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1h-imidazole-2-thione

6. Vpg12k4540

7. 5-(aminomethyl)-1-((s)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthyl)-4-imidazoline-2-thione

8. (s)-5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydro-naphthalen-2-yl)-1h-imidazole-2(3h)-thione

9. Rs-25560-197

10. (s)-5-aminomethyl-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione

11. (s)-5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1h-imidazole-2(3h)-thione

12. 2h-imidazole-2-thione, 5-(aminomethyl)-1-[(2s)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-1,3-dihydro-

13. Nepicastatum

14. Unii-vpg12k4540

15. Schembl662220

16. Gtpl6630

17. Chembl1188395

18. Dtxsid80169740

19. Chebi:139334

20. Bcp05303

21. Zinc3936852

22. Akos016001464

23. Bcp9000983

24. Cs-0515

25. Db12979

26. Ncgc00346651-01

27. Ncgc00346651-09

28. (s)-5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydro-2h-imidazole-2-thione

29. Ac-27759

30. Hy-13289

31. Rs-25560

32. Syn117;rs-25560-197

33. Q6593941

34. (s)-5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl)-1,3-dihydro-2h-imidazole-2-thione

35. 2h-imidazole-2-thione,5-(aminomethyl)-1- (5,7-difluoro-1,2,3,4-tetrahydro-2- Naphthalenyl)-1,3-dihydro-,(s)-

36. 2h-imidazole-2-thione,5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl)-1,3-dihydro-,(s)-

37. 5-(aminomethyl)-1-[(2s)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-dihydro-2h-imidazole-2-thione

38. 5-(aminomethyl)-1-[(2s)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3h-imidazole-2-thione

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₅F₂N₃S
Molecular Weight	295.35 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	295.09547499 g/mol
Monoisotopic Mass	295.09547499 g/mol
Topological Polar Surface Area	73.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	429
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1