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    Technical details about Nepicastat, learn more about the structure, uses, toxicity, action, side effects and more

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    Nepicastat

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    2D Structure
    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

    2D Structure

    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 Weight 295.35 g/mol
    Molecular Formula C14H15F2N3S
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass295.09547499 g/mol
    Monoisotopic Mass295.09547499 g/mol
    Topological Polar Surface Area73.4 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity429
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1