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

• ChemBase ID: 193143
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: n12c([C@@H]3CN(C(=S)NCc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCc1ccccc1
• InChI: InChI=1S/C19H21N3OS/c23-18-8-4-7-17-16-9-15(12-22(17)18)11-21(13-16)19(24)20-10-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H,20,24)
• InChIKey: DDJSRCGMAWOKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249053
• PubChem CID: 906434

CALCULATED PROPERTIES

• Acid pKa: 14.134593
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8345616
• LogD (pH = 7.4): 1.8345616
• Log P: 1.834562
• Molar Refractivity: 102.6711 cm^3
• Polarizability: 38.525055 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds