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

• ChemBase编号: 86805
• 分子式: C13H9Cl3N4O2S
• 平均质量: 391.66016
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(4-chlorophenyl)carbamate
• IUPAC传统名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(4-chlorophenyl)carbamate
• 别名: 4,6-dichloro-5-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]-2-(methylthio)pyrimidine

登记号

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

理论计算性质

• Acid pKa: 12.371059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3818007
• LogD (pH = 7.4): 5.381797
• Log P: 5.381801
• 摩尔折射率: 96.6532 cm^3
• 极化性: 35.296886 Å^3
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false