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

• ChemBase编号: 166823
• 分子式: C8H15N7O3S3
• 平均质量: 353.4448
• 单一同位素质量: 353.03985038
• SMILES: s1cc(nc1N=C(N)N)CS(=O)CC/C(=N/S(=O)(=O)N)/N
• Canonical SMILES: O=S(Cc1csc(n1)N=C(N)N)CC/C(=N/S(=O)(=O)N)/N
• InChI: InChI=1S/C8H15N7O3S3/c9-6(15-21(12,17)18)1-2-20(16)4-5-3-19-8(13-5)14-7(10)11/h3H,1-2,4H2,(H2,9,15)(H2,12,17,18)(H4,10,11,13,14)
• InChIKey: LAZSSGBZNCVJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N'-sulfamoylpropimidamide
• IUPAC传统名: (Z)-3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N'-sulfamoylpropimidamide
• 别名: 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfinyl]-N-(aminosulfonyl)propanimidamide; 3-[2-(Diaminomethyleneamino)-1,3-thiazol-4-ylmethylsulphinyl]-N-sulphamoylpropanamidine

登记号

• CAS号: 90237-03-9
• PubChem SID: 162260956
• PubChem CID: 13949559

理论计算性质

• Acid pKa: 9.27887
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -5.0105433
• LogD (pH = 7.4): -4.254075
• Log P: -3.5681937
• 摩尔折射率: 81.9877 cm^3
• 极化性: 31.409075 Å^3
• 极化表面积: 192.9 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: Methanol
• 外观: Off-White to Pale Yellow
• 熔点: 85-95°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D416368

An intermediate in the synthesis of the metabolite of the drug Famotidine.