[4-(diethylsulfamoyl)phenyl]thiourea

• ChemBase编号: 280265
• 分子式: C11H17N3O2S2
• 平均质量: 287.40158
• 单一同位素质量: 287.0762188
• SMILES: S(=O)(=O)(c1ccc(NC(=S)N)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)NC(=S)N)CC
• InChI: InChI=1S/C11H17N3O2S2/c1-3-14(4-2)18(15,16)10-7-5-9(6-8-10)13-11(12)17/h5-8H,3-4H2,1-2H3,(H3,12,13,17)
• InChIKey: RGEYANPFCNRPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(diethylsulfamoyl)phenyl]thiourea
• IUPAC传统名: 4-(diethylsulfamoyl)phenylthiourea
• 别名: 4-[(aminocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide

登记号

• MDL号: MFCD09702293
• PubChem SID: 180665796
• PubChem CID: 16228930

理论计算性质

• Acid pKa: 9.442045
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5342319
• LogD (pH = 7.4): 1.5305511
• Log P: 1.534279
• 摩尔折射率: 79.0371 cm^3
• 极化性: 30.512768 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.538

产品相关信息

• 纯度: 95%