1-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]-3-(2-chloropyridin-3-yl)urea

• ChemBase ID: 82543
• Molecular Formular: C13H11Cl2N3O2S
• Molecular Mass: 344.21634
• Monoisotopic Mass: 342.99490297
• SMILES: S(=NC(=O)Nc1cccnc1Cl)(=O)(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)S(=NC(=O)Nc1cccnc1Cl)(=O)C
• InChI: InChI=1S/C13H11Cl2N3O2S/c1-21(20,10-6-4-9(14)5-7-10)18-13(19)17-11-3-2-8-16-12(11)15/h2-8H,1H3,(H,17,19)
• InChIKey: PRVJQCSVSQRYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]-3-(2-chloropyridin-3-yl)urea
• IUPAC Traditional name: 1-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]-3-(2-chloropyridin-3-yl)urea
• Synonyms: N-[1-(4-chlorophenyl)-1-methyl-1-oxo-lambda~6~-sulphanylidene]-N'-(2-chloro-3-pyridyl)urea

Database IDs

• MDL Number: MFCD00178208
• PubChem SID: 162069662
• PubChem CID: 2778720

CALCULATED PROPERTIES

• Acid pKa: 9.2696085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.480939
• LogD (pH = 7.4): 2.4754815
• Log P: 2.481014
• Molar Refractivity: 85.1304 cm^3
• Polarizability: 32.609932 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true