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

• ChemBase ID: 128576
• Molecular Formular: C14H15F2N3S
• Molecular Mass: 295.3508064
• Monoisotopic Mass: 295.09547494
• SMILES: Fc1cc2c(c(F)c1)CC[C@H](n1c(c[nH]c1=S)CN)C2
• Canonical SMILES: NCc1c[nH]c(=S)n1[C@H]1CCc2c(C1)cc(cc2F)F
• 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
• InChIKey: YZZVIKDAOTXDEB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: nepicastat
• Synonyms: SYN-117; Nepicastat

Database IDs

• CAS Number: 173997-05-2
• PubChem SID: 162222883
• PubChem CID: 9796181
• Chemspider ID: 7971947
• MeSH Name: Nepicastat
• Wikipedia Title: Nepicastat

CALCULATED PROPERTIES

• Acid pKa: 10.299601
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.047576632
• LogD (pH = 7.4): 1.7038869
• Log P: 2.6367137
• Molar Refractivity: 79.6337 cm^3
• Polarizability: 29.921957 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true