1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea

• ChemBase编号: 5828
• 分子式: C12H19N5O2S2
• 平均质量: 329.44156
• 单一同位素质量: 329.09801687
• SMILES: c1(ccc(cc1)NC(=S)NN1CCN(C)CC1)S(=O)(=O)N
• Canonical SMILES: CN1CCN(CC1)NC(=S)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
• InChIKey: BPPLIZHQOIGRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea
• 别名: 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE

登记号

• PubChem SID: 99444673; 160969255
• PubChem CID: 891831

理论计算性质

JChem

• Acid pKa: 9.24304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6098524
• LogD (pH = 7.4): -0.12756936
• Log P: 0.08972504
• 摩尔折射率: 88.89 cm^3
• 极化性: 34.59046 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.61
• LOG S: -3.07
• 溶解度: 2.82e-01 g/l

详细说明

DrugBank - DB08202

Drug information: experimental