1-(3-chlorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]urea

• ChemBase ID: 81571
• Molecular Formular: C11H16ClN2O3PS
• Molecular Mass: 322.748101
• Monoisotopic Mass: 322.03077769
• SMILES: P(=S)(NC(=O)Nc1cc(ccc1)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=S)(NC(=O)Nc1cccc(c1)Cl)OCC
• InChI: InChI=1S/C11H16ClN2O3PS/c1-3-16-18(19,17-4-2)14-11(15)13-10-7-5-6-9(12)8-10/h5-8H,3-4H2,1-2H3,(H2,13,14,15,19)
• InChIKey: WNVMRYGHTFXIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]urea
• IUPAC Traditional name: 1-(3-chlorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]urea
• Synonyms: 1-(3-Chlorophenyl)-3-diethylhtiophosphonatourea

Database IDs

• MDL Number: MFCD00122115
• PubChem SID: 162068690
• PubChem CID: 2777462

CALCULATED PROPERTIES

• Acid pKa: 7.0939717
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.2551157
• LogD (pH = 7.4): 2.874478
• Log P: 3.264779
• Molar Refractivity: 82.1425 cm^3
• Polarizability: 31.850302 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true