EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

1DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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