{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}methanimidamide

• ChemBase编号: 169798
• 分子式: C6H10N6S2
• 平均质量: 230.3138
• 单一同位素质量: 230.04083635
• SMILES: c1(scc(n1)CSC(=N)N)NC(=N)N
• Canonical SMILES: NC(=N)SCc1csc(n1)NC(=N)N
• InChI: InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)
• InChIKey: QUBHCMPAOWIZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}methanimidamide
• IUPAC传统名: [(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanylmethanimidamide
• 别名: Carbamimidothioic Acid [2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl Ester Dihydrochloride; (S)-(2-Guanidino-4-thiazolyl)methylisothiourea Dihydrochloride

登记号

• CAS号: 88046-01-9
• PubChem SID: 162263930
• PubChem CID: 1872420

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -4.373791
• LogD (pH = 7.4): -2.8557673
• Log P: 0.2251074
• 摩尔折射率: 80.0328 cm^3
• 极化性: 21.672995 Å^3
• 极化表面积: 124.66 Å^2
• 可自由旋转的化学键: 4

详细说明

Toronto Research Chemicals - G835800

Famotidine intermediate.