5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide

• ChemBase编号: 4657
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(C(=O)NNC(=S)NC)ccc(C#CCCCC)o1
• Canonical SMILES: CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC
• InChI: InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
• InChIKey: CUKZXTKQBXLMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide
• IUPAC传统名: 5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide
• 别名: 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide

登记号

• PubChem SID: 99443475; 160968089
• PubChem CID: 2823014

理论计算性质

JChem

• Acid pKa: 11.80226
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 2.3156557
• LogD (pH = 7.4): 2.3156407
• Log P: 2.315656
• 摩尔折射率: 76.3111 cm^3
• 极化性: 29.381899 Å^3
• 极化表面积: 66.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.68
• LOG S: -4.07
• 溶解度: 2.37e-02 g/l

详细说明

DrugBank - DB07004

Drug information: experimental