1-(2-chloro-4-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea

• ChemBase编号: 720654
• 分子式: C12H17ClN2OS
• 平均质量: 272.79418
• 单一同位素质量: 272.07501185
• SMILES: C(=O)(Nc1c(cc(cc1)C)Cl)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1ccc(cc1Cl)C)C
• InChI: InChI=1S/C12H17ClN2OS/c1-9-4-5-11(10(13)8-9)14-12(16)15(2)6-7-17-3/h4-5,8H,6-7H2,1-3H3,(H,14,16)
• InChIKey: YJBBCSPROWNPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2-chloro-4-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• 别名: N'-(2-chloro-4-methylphenyl)-N-methyl-N-[2-(methylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.282311
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.234598
• LogD (pH = 7.4): 3.2345927
• Log P: 3.234598
• 摩尔折射率: 76.363 cm^3
• 极化性: 28.578386 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4