N-cyclopentyl-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 80912
• Molecular Formular: C18H20NOPS
• Molecular Mass: 329.396261
• Monoisotopic Mass: 329.1003219
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1CCCC1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C18H20NOPS/c20-21(16-11-3-1-4-12-16,17-13-5-2-6-14-17)18(22)19-15-9-7-8-10-15/h1-6,11-15H,7-10H2,(H,19,22)
• InChIKey: BHTSPYDUUNNHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-cyclopentyl-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-cyclopentyloxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119023
• PubChem SID: 162068031
• PubChem CID: 2776739

CALCULATED PROPERTIES

• Acid pKa: 10.660762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7233806
• LogD (pH = 7.4): 4.723162
• Log P: 4.7234
• Molar Refractivity: 95.9349 cm^3
• Polarizability: 38.271366 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true