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

• ChemBase ID: 202896
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: n12c(C3CN(C(=S)NC(c4ccccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(c1ccccc1)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N3OS/c1-14(16-6-3-2-4-7-16)21-20(25)22-11-15-10-17(13-22)18-8-5-9-19(24)23(18)12-15/h2-9,14-15,17H,10-13H2,1H3,(H,21,25)
• InChIKey: ZEPQNJVMALSOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258806
• PubChem CID: 16400422

CALCULATED PROPERTIES

• Acid pKa: 14.046244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2511365
• LogD (pH = 7.4): 2.2511365
• Log P: 2.251137
• Molar Refractivity: 107.0899 cm^3
• Polarizability: 40.369267 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds