{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(4-chlorophenyl)carbamate

• ChemBase ID: 86805
• Molecular Formular: C13H9Cl3N4O2S
• Molecular Mass: 391.66016
• Monoisotopic Mass: 389.95117959
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1ccc(cc1)Cl)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9Cl3N4O2S/c1-23-12-19-10(15)9(11(16)20-12)6-17-22-13(21)18-8-4-2-7(14)3-5-8/h2-6H,1H3,(H,18,21)
• InChIKey: CGWNIRREBYOCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(4-chlorophenyl)carbamate
• Synonyms: 4,6-dichloro-5-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]-2-(methylthio)pyrimidine

Database IDs

• MDL Number: MFCD00833262
• PubChem SID: 162073921
• PubChem CID: 9583183

CALCULATED PROPERTIES

• Acid pKa: 12.371059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3818007
• LogD (pH = 7.4): 5.381797
• Log P: 5.381801
• Molar Refractivity: 96.6532 cm^3
• Polarizability: 35.296886 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false