1-[3-(dimethylamino)phenyl]-3-methyl-3-[2-(methylsulfanyl)ethyl]urea

• ChemBase编号: 861105
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: C(=O)(Nc1cc(N(C)C)ccc1)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1cccc(c1)N(C)C)C
• InChI: InChI=1S/C13H21N3OS/c1-15(2)12-7-5-6-11(10-12)14-13(17)16(3)8-9-18-4/h5-7,10H,8-9H2,1-4H3,(H,14,17)
• InChIKey: JLTKMYNTCFUYNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 1
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.11

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.324996
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2037165
• LogD (pH = 7.4): 2.2248983
• Log P: 2.2251759
• 摩尔折射率: 80.9456 cm^3
• 极化性: 29.748737 Å^3
• 极化表面积: 35.58 Å^2