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

• ChemBase编号: 853267
• 分子式: C12H17FN2OS
• 平均质量: 256.3395832
• 单一同位素质量: 256.10456239
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C12H17FN2OS/c1-9-8-10(13)4-5-11(9)14-12(16)15(2)6-7-17-3/h4-5,8H,6-7H2,1-3H3,(H,14,16)
• InChIKey: SCCHMLKNDXPNSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934785
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7732553
• LogD (pH = 7.4): 2.773255
• Log P: 2.7732553
• 摩尔折射率: 71.7746 cm^3
• 极化性: 26.367928 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: 2.46
• LOG S: -3.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4