1,2,4-oxadiazole-3-carbothioamide

• ChemBase编号: 143999
• 分子式: C3H3N3OS
• 平均质量: 129.14042
• 单一同位素质量: 128.99968273
• SMILES: c1nc(no1)C(=S)N
• Canonical SMILES: NC(=S)c1nocn1
• InChI: InChI=1S/C3H3N3OS/c4-2(8)3-5-1-7-6-3/h1H,(H2,4,8)
• InChIKey: XSQHJTHMNXYPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,4-oxadiazole-3-carbothioamide
• IUPAC传统名: 1,2,4-oxadiazole-3-carbothioamide
• 别名: 1,2,4-Oxadiazole-3-carbothioamide; 1,2,4-oxadiazole-3-carbothioamide

登记号

• CAS号: 39512-80-6
• MDL号: MFCD00457756
• PubChem SID: 162238216
• PubChem CID: 3099489

理论计算性质

• Acid pKa: 10.876857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.055360198
• LogD (pH = 7.4): 0.05526738
• Log P: 0.055361383
• 摩尔折射率: 33.4043 cm^3
• 极化性: 11.727329 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C3H3N3OS

详细说明

Sigma Aldrich - CBR00421

Other Notes
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