(1R)-N-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 181910
• Molecular Formular: C18H18ClN3OS
• Molecular Mass: 359.87302
• Monoisotopic Mass: 359.08591089
• SMILES: n12c([C@H]3CN(C(=S)Nc4ccc(Cl)cc4)CC(C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(cc1)NC(=S)N1CC2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H18ClN3OS/c19-14-4-6-15(7-5-14)20-18(24)21-9-12-8-13(11-21)16-2-1-3-17(23)22(16)10-12/h1-7,12-13H,8-11H2,(H,20,24)/t12?,13-/m1/s1
• InChIKey: DFFQJJZPURIRCZ-ZGTCLIOFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237820
• PubChem CID: 16395317

CALCULATED PROPERTIES

• Acid pKa: 9.354941
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7316442
• LogD (pH = 7.4): 2.7271507
• Log P: 2.7317019
• Molar Refractivity: 104.4217 cm^3
• Polarizability: 38.529587 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