N-(2,3-dihydro-1H-inden-5-yl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 83256
• Molecular Formular: C22H20NOPS
• Molecular Mass: 377.439061
• Monoisotopic Mass: 377.1003219
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc2c(cc1)CCC2
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H20NOPS/c24-25(20-10-3-1-4-11-20,21-12-5-2-6-13-21)22(26)23-19-15-14-17-8-7-9-18(17)16-19/h1-6,10-16H,7-9H2,(H,23,26)
• InChIKey: WSCIBSUXBQHWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239015
• PubChem SID: 162070375
• PubChem CID: 2779947

CALCULATED PROPERTIES

• Acid pKa: 5.397508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.1773376
• LogD (pH = 7.4): 5.0467486
• Log P: 6.5196
• Molar Refractivity: 113.9613 cm^3
• Polarizability: 44.043644 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false