(4E)-4-[(5-methylthiophen-2-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 36790
• 分子式: C15H12N2OS2
• 平均质量: 300.39858
• 单一同位素质量: 300.03910501
• SMILES: N1(C(=N/C(=C/c2sc(cc2)C)/C1=O)S)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C15H12N2OS2/c1-10-7-8-12(20-10)9-13-14(18)17(15(19)16-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,19)/b13-9+
• InChIKey: GSWBNTZZGZWFHG-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(5-methylthiophen-2-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: (5E)-5-[(5-methylthiophen-2-yl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• 别名: (5E)-2-Mercapto-5-[(5-methyl-2-thienyl)methylene]-3-phenyl-3,5-dihydro-4H-imidazol-4-one

登记号

• MDL号: MFCD12028043
• PubChem SID: 161000097
• PubChem CID: 19546030

理论计算性质

• Acid pKa: 6.1661296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.372856
• LogD (pH = 7.4): 3.5413408
• Log P: 4.450998
• 摩尔折射率: 84.9967 cm^3
• 极化性: 31.814224 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false