3-amino-1-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea

• ChemBase编号: 230565
• 分子式: C10H16N4O2S2
• 平均质量: 288.38964
• 单一同位素质量: 288.07146777
• SMILES: S(=O)(=O)(c1cc(NC(=S)NN)c(cc1)C)N(C)C
• Canonical SMILES: NNC(=S)Nc1cc(ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H16N4O2S2/c1-7-4-5-8(18(15,16)14(2)3)6-9(7)12-10(17)13-11/h4-6H,11H2,1-3H3,(H2,12,13,17)
• InChIKey: NCPKYXSUZHURRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
• IUPAC传统名: 3-amino-1-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
• 别名: N-{5-[(dimethylamino)sulfonyl]-2-methylphenylhydrazinecarbothioamide

登记号

• MDL号: MFCD03970405
• PubChem SID: 164286475
• PubChem CID: 3704450

理论计算性质

• Acid pKa: 9.233859
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0312058
• LogD (pH = 7.4): 1.0315249
• Log P: 1.0376089
• 摩尔折射率: 79.0652 cm^3
• 极化性: 30.034111 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 191 - 193°C
• 疏水性(logP): -0.047

产品相关信息

• 纯度: 95%