N-(2-acetyl-4-methoxyphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 83260
• Molecular Formular: C22H20NO3PS
• Molecular Mass: 409.437861
• Monoisotopic Mass: 409.09015114
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)C)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20NO3PS/c1-16(24)20-15-17(26-2)13-14-21(20)23-22(28)27(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3,(H,23,28)
• InChIKey: TTZXVEBXFMBXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetyl-4-methoxyphenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(2-acetyl-4-methoxyphenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(2-acetyl-4-methoxyphenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239069
• PubChem SID: 162070379
• PubChem CID: 2779955

CALCULATED PROPERTIES

• Acid pKa: 3.8101737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0380845
• LogD (pH = 7.4): 3.784404
• Log P: 5.3987
• Molar Refractivity: 117.9461 cm^3
• Polarizability: 45.610245 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false