1-(2,5-dimethylphenyl)-3-[2-(ethylsulfanyl)ethyl]urea

• ChemBase编号: 330676
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)NCCSCC
• Canonical SMILES: CCSCCNC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C13H20N2OS/c1-4-17-8-7-14-13(16)15-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16)
• InChIKey: CCPUCHDVJZNMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2,5-dimethylphenyl)-3-[2-(ethylsulfanyl)ethyl]urea
• 别名: N-(2,5-dimethylphenyl)-N'-[2-(ethylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.771327
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.1733286
• LogD (pH = 7.4): 3.1733284
• Log P: 3.1733286
• 摩尔折射率: 76.5005 cm^3
• 极化性: 28.457157 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.96
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5