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

• ChemBase ID: 82544
• Molecular Formular: C13H12ClN3O2S
• Molecular Mass: 309.77128
• Monoisotopic Mass: 309.03387532
• SMILES: S(=NC(=O)Nc1cccnc1Cl)(=O)(c1ccccc1)C
• Canonical SMILES: O=C(N=S(=O)(c1ccccc1)C)Nc1cccnc1Cl
• InChI: InChI=1S/C13H12ClN3O2S/c1-20(19,10-6-3-2-4-7-10)17-13(18)16-11-8-5-9-15-12(11)14/h2-9H,1H3,(H,16,18)
• InChIKey: ODCUKAOYNQRNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178209
• PubChem SID: 162069663
• PubChem CID: 2778721

CALCULATED PROPERTIES

• Acid pKa: 9.2696085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8768944
• LogD (pH = 7.4): 1.8714367
• Log P: 1.8769692
• Molar Refractivity: 80.3256 cm^3
• Polarizability: 30.684464 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true