6-methyl-2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase编号: 250501
• 分子式: C6H5N3OS
• 平均质量: 167.1884
• 单一同位素质量: 167.0153328
• SMILES: c1(c(=S)[nH]c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1c(C)[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C6H5N3OS/c1-3-4(2-7)5(11)9-6(10)8-3/h1H3,(H2,8,9,10,11)
• InChIKey: XFXJWXSWIRRHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC传统名: 4-methyl-2-oxo-6-sulfanylidene-1,3-dihydropyrimidine-5-carbonitrile
• 别名: 6-methyl-2-oxo-4-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

登记号

• CAS号: 2228-22-0
• MDL号: MFCD07348579
• PubChem SID: 164306411
• PubChem CID: 7063856

理论计算性质

• Acid pKa: 7.120715
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.038341694
• LogD (pH = 7.4): -0.4235319
• Log P: 0.048509914
• 摩尔折射率: 44.8329 cm^3
• 极化性: 16.464317 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.214

产品相关信息

• 纯度: 95%