(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 184319
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: n12c([C@@H]3CN(C(=S)Nc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccccc1
• InChI: InChI=1S/C18H19N3OS/c22-17-8-4-7-16-14-9-13(11-21(16)17)10-20(12-14)18(23)19-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,19,23)/t13?,14-/m0/s1
• InChIKey: CLRWXQOWRPCSIV-KZUDCZAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164240229
• PubChem CID: 765006

CALCULATED PROPERTIES

• Acid pKa: 9.406713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1276062
• LogD (pH = 7.4): 2.1236148
• Log P: 2.1276572
• Molar Refractivity: 99.6169 cm^3
• Polarizability: 36.67921 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds