5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide

• ChemBase编号: 240686
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1(C(=O)NNC(=S)NC)cc(NC(=O)C)cnc1
• Canonical SMILES: CNC(=S)NNC(=O)c1cncc(c1)NC(=O)C
• InChI: InChI=1S/C10H13N5O2S/c1-6(16)13-8-3-7(4-12-5-8)9(17)14-15-10(18)11-2/h3-5H,1-2H3,(H,13,16)(H,14,17)(H2,11,15,18)
• InChIKey: OYMSBGSYMSRNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide
• IUPAC传统名: 5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide
• 别名: 5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide

登记号

• MDL号: MFCD22392197
• PubChem SID: 164296596
• PubChem CID: 71756607

理论计算性质

• Acid pKa: 12.276173
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.96631724
• LogD (pH = 7.4): -0.9655405
• Log P: -0.9655252
• 摩尔折射率: 72.2727 cm^3
• 极化性: 26.58462 Å^3
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.432

产品相关信息

• 纯度: 95%