N-(4-cyclohexylphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 83265
• Molecular Formular: C25H26NOPS
• Molecular Mass: 419.518801
• Monoisotopic Mass: 419.14727209
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C25H26NOPS/c27-28(23-12-6-2-7-13-23,24-14-8-3-9-15-24)25(29)26-22-18-16-21(17-19-22)20-10-4-1-5-11-20/h2-3,6-9,12-20H,1,4-5,10-11H2,(H,26,29)
• InChIKey: FRTWNPKKARRVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00239079
• PubChem SID: 162070384
• PubChem CID: 2779965

CALCULATED PROPERTIES

• Acid pKa: 5.415509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.2389817
• LogD (pH = 7.4): 6.10411
• Log P: 7.5718
• Molar Refractivity: 127.2717 cm^3
• Polarizability: 49.663525 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false