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

• ChemBase ID: 219379
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n12c([C@@H]3CN(C(=S)NC4CC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC1CC1
• InChI: InChI=1S/C15H19N3OS/c19-14-3-1-2-13-11-6-10(8-18(13)14)7-17(9-11)15(20)16-12-4-5-12/h1-3,10-12H,4-9H2,(H,16,20)
• InChIKey: QLUZAVKJPOSETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275289
• PubChem CID: 16409282

CALCULATED PROPERTIES

• Acid pKa: 14.1512785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5756531
• LogD (pH = 7.4): 0.575653
• Log P: 0.5756533
• Molar Refractivity: 85.2697 cm^3
• Polarizability: 31.875595 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