3-(3-chloro-2,2-dimethylpropanoyl)-1-(2-methoxyphenyl)thiourea

• ChemBase编号: 79193
• 分子式: C13H17ClN2O2S
• 平均质量: 300.80428
• 单一同位素质量: 300.06992647
• SMILES: N(C(=S)Nc1ccccc1OC)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)NC(=S)Nc1ccccc1OC)(C)C
• InChI: InChI=1S/C13H17ClN2O2S/c1-13(2,8-14)11(17)16-12(19)15-9-6-4-5-7-10(9)18-3/h4-7H,8H2,1-3H3,(H2,15,16,17,19)
• InChIKey: PMAGJGABBNTDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2,2-dimethylpropanoyl)-1-(2-methoxyphenyl)thiourea
• IUPAC传统名: 3-(3-chloro-2,2-dimethylpropanoyl)-1-(2-methoxyphenyl)thiourea
• 别名: N-(3-chloro-2,2-dimethylpropanoyl)-N'-(2-methoxyphenyl)thiourea

登记号

• MDL号: MFCD00177845
• PubChem SID: 162043956
• PubChem CID: 2774820

理论计算性质

• Acid pKa: 7.0777683
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4608104
• LogD (pH = 7.4): 3.0232155
• Log P: 3.4715743
• 摩尔折射率: 82.1458 cm^3
• 极化性: 31.499079 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true