1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(thiolan-3-yl)urea

• ChemBase编号: 627072
• 分子式: C13H20N4O3S2
• 平均质量: 344.4529
• 单一同位素质量: 344.09768252
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CCSC2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NC1CSCC1
• InChI: InChI=1S/C13H20N4O3S2/c1-17(2)22(19,20)16-11-5-3-4-10(8-11)14-13(18)15-12-6-7-21-9-12/h3-5,8,12,16H,6-7,9H2,1-2H3,(H2,14,15,18)
• InChIKey: KGTNJCDNHLCLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(thiolan-3-yl)urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(thiolan-3-yl)urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-(tetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 10.729007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10231317
• LogD (pH = 7.4): 0.102136165
• Log P: 0.10231666
• 摩尔折射率: 89.4874 cm^3
• 极化性: 34.76642 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3