1-(3,5-dichlorophenyl)-3-(diethoxyphosphoryl)thiourea

• ChemBase ID: 81570
• Molecular Formular: C11H15Cl2N2O3PS
• Molecular Mass: 357.193161
• Monoisotopic Mass: 355.99180534
• SMILES: P(=O)(NC(=S)Nc1cc(cc(c1)Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(NC(=S)Nc1cc(Cl)cc(c1)Cl)OCC
• InChI: InChI=1S/C11H15Cl2N2O3PS/c1-3-17-19(16,18-4-2)15-11(20)14-10-6-8(12)5-9(13)7-10/h5-7H,3-4H2,1-2H3,(H2,14,15,16,20)
• InChIKey: NSIWGRJCMHWATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-3-(diethoxyphosphoryl)thiourea
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-3-(diethoxyphosphoryl)thiourea
• Synonyms: 3,5-Dichlorophenylthiocarbamoylamidodiethylphosphate

Database IDs

• MDL Number: MFCD00122104
• PubChem SID: 162068689
• PubChem CID: 2777460

CALCULATED PROPERTIES

• Acid pKa: 6.5582504
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8346999
• LogD (pH = 7.4): 3.1206725
• Log P: 3.8688238
• Molar Refractivity: 86.9473 cm^3
• Polarizability: 33.762974 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true