1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide

• ChemBase编号: 261732
• 分子式: C6H7N3O2S
• 平均质量: 185.20368
• 单一同位素质量: 185.02589748
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=S)N
• Canonical SMILES: Cn1cc(C(=S)N)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H7N3O2S/c1-9-2-3(4(7)12)5(10)8-6(9)11/h2H,1H3,(H2,7,12)(H,8,10,11)
• InChIKey: IHSMQSFGGKACKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide
• IUPAC传统名: 1-methyl-2,4-dioxo-3H-pyrimidine-5-carbothioamide
• 别名: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide

登记号

• MDL号: MFCD12912967
• PubChem SID: 164317642
• PubChem CID: 45791877

理论计算性质

• Acid pKa: 9.066896
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9615591
• LogD (pH = 7.4): -0.970415
• Log P: -0.96144485
• 摩尔折射率: 46.7534 cm^3
• 极化性: 17.853786 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.865

产品相关信息

• 纯度: 95%