{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(3-methylphenyl)carbamate

• ChemBase ID: 86806
• Molecular Formular: C14H12Cl2N4O2S
• Molecular Mass: 371.24168
• Monoisotopic Mass: 370.005802
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1cccc(c1)C)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C14H12Cl2N4O2S/c1-8-4-3-5-9(6-8)18-14(21)22-17-7-10-11(15)19-13(23-2)20-12(10)16/h3-7H,1-2H3,(H,18,21)
• InChIKey: ZQSSUCSUKHNWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(3-methylphenyl)carbamate
• IUPAC Traditional name: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(3-methylphenyl)carbamate
• Synonyms: 4,6-dichloro-2-(methylthio)-5-({[(3-toluidinocarbonyl)oxy]imino}methyl)pyrimidine

Database IDs

• MDL Number: MFCD00833263
• PubChem SID: 162073922
• PubChem CID: 9583184

CALCULATED PROPERTIES

• Acid pKa: 12.38525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2911773
• LogD (pH = 7.4): 5.2911735
• Log P: 5.2911777
• Molar Refractivity: 96.8896 cm^3
• Polarizability: 35.109978 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false