N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 83254
• Molecular Formular: C25H27N2O2PS
• Molecular Mass: 450.532841
• Monoisotopic Mass: 450.15308574
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)N1CC(C)OC(C1)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N2O2PS/c1-19-17-27(18-20(2)29-19)22-15-13-21(14-16-22)26-25(31)30(28,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,19-20H,17-18H2,1-2H3,(H,26,31)
• InChIKey: UWARWWPGGWACSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-[4-(2,6-dimethylmorpholino)phenyl]oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00238935
• PubChem SID: 162070373
• PubChem CID: 2779942

CALCULATED PROPERTIES

• Acid pKa: 5.436903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1190057
• LogD (pH = 7.4): 4.9795175
• Log P: 6.4409
• Molar Refractivity: 133.4208 cm^3
• Polarizability: 51.52567 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false