3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide

• ChemBase编号: 166822
• 分子式: C8H14N6O4S3
• 平均质量: 354.42956
• 单一同位素质量: 354.02386596
• SMILES: s1cc(nc1N=C(N)N)CS(=O)CCC(=O)NS(=O)(=O)N
• Canonical SMILES: O=S(Cc1csc(n1)N=C(N)N)CCC(=O)NS(=O)(=O)N
• InChI: InChI=1S/C8H14N6O4S3/c9-7(10)13-8-12-5(3-19-8)4-20(16)2-1-6(15)14-21(11,17)18/h3H,1-2,4H2,(H,14,15)(H2,11,17,18)(H4,9,10,12,13)
• InChIKey: SOOLGLOWIWDUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide
• IUPAC传统名: 3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide
• 别名: 3-[2-(Diaminomethyleneamino)-1,3-thiazol-4-ylmethylsulphinyl]-N-sulphamoylpropanamide (Famotidine Metabolite); 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfinyl]-N-(aminosulfonyl)propanamide

登记号

• CAS号: 1020719-36-1
• PubChem SID: 162260955
• PubChem CID: 3661696

理论计算性质

• Acid pKa: 4.1834874
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.522207
• LogD (pH = 7.4): -2.5442617
• Log P: -2.5096385
• 摩尔折射率: 80.0085 cm^3
• 极化性: 31.169899 Å^3
• 极化表面积: 183.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol (Sparingly); Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 158-162°C dec.

安全信息

• 保存条件: Amber Vial, -20°C Freezer

详细说明

Toronto Research Chemicals - D416367

A metabolite of the drug Famotidine.