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

• ChemBase ID: 86804
• Molecular Formular: C13H10Cl2N4O2S
• Molecular Mass: 357.2151
• Monoisotopic Mass: 355.99015194
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1ccccc1)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1ccccc1
• InChI: InChI=1S/C13H10Cl2N4O2S/c1-22-12-18-10(14)9(11(15)19-12)7-16-21-13(20)17-8-5-3-2-4-6-8/h2-7H,1H3,(H,17,20)
• InChIKey: ARJGFFPJDGNLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833261
• PubChem SID: 162073920
• PubChem CID: 9583180

CALCULATED PROPERTIES

• Acid pKa: 12.383227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.777756
• LogD (pH = 7.4): 4.777752
• Log P: 4.777756
• Molar Refractivity: 91.8484 cm^3
• Polarizability: 33.35708 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true