1-(3-chloro-4-fluorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]urea

• ChemBase ID: 95688
• Molecular Formular: C11H15ClFN2O3PS
• Molecular Mass: 340.7385642
• Monoisotopic Mass: 340.02135588
• SMILES: P(=S)(NC(=O)Nc1ccc(c(c1)Cl)F)(OCC)OCC
• Canonical SMILES: CCOP(=S)(NC(=O)Nc1ccc(c(c1)Cl)F)OCC
• InChI: InChI=1S/C11H15ClFN2O3PS/c1-3-17-19(20,18-4-2)15-11(16)14-8-5-6-10(13)9(12)7-8/h5-7H,3-4H2,1-2H3,(H2,14,15,16,20)
• InChIKey: PRKINTJLVQLWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]urea
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)-3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]urea
• Synonyms: 1-(3-Chloro-4-fluorophenyl)-3-(ethylthiophosphinato)urea

Database IDs

• MDL Number: MFCD00122116
• PubChem SID: 162082337
• PubChem CID: 2780236

CALCULATED PROPERTIES

• Acid pKa: 7.0941052
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3978207
• LogD (pH = 7.4): 3.0172443
• Log P: 3.407481
• Molar Refractivity: 82.3589 cm^3
• Polarizability: 31.63166 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true