3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase编号: 480433
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1ccc(SC)cc1)C)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H21N3OS2/c1-10(15-11(2)22-12(3)17-15)19(4)16(20)18-13-6-8-14(21-5)9-7-13/h6-10H,1-5H3,(H,18,20)
• InChIKey: XSBOGRAEWIFYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.428206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7521298
• LogD (pH = 7.4): 3.7553656
• Log P: 3.7554076
• 摩尔折射率: 95.4397 cm^3
• 极化性: 35.79989 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4