[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]thiourea

• ChemBase编号: 40573
• 分子式: C6H8F3N3OS
• 平均质量: 227.2074296
• 单一同位素质量: 227.03401755
• SMILES: N(=C(\CC(=O)C(F)(F)F)/C)/NC(=S)N
• Canonical SMILES: C/C(=N\NC(=S)N)/CC(=O)C(F)(F)F
• InChI: InChI=1S/C6H8F3N3OS/c1-3(11-12-5(10)14)2-4(13)6(7,8)9/h2H2,1H3,(H3,10,12,14)/b11-3+
• InChIKey: QIFOKILIASMLAC-QDEBKDIKSA-N

名称和登记号

名称

• IUPAC标准名: [(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]thiourea; [(E)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]thiourea
• IUPAC传统名: (5,5,5-trifluoro-4-oxopentan-2-ylidene)aminothiourea; (E)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)aminothiourea
• 别名: 2-(4,4,4-Trifluoro-1-methyl-3-oxobutylidene)-1-hydrazinecarbothioamide

登记号

• MDL号: MFCD03011851
• PubChem SID: 162045336
• PubChem CID: 9582384

理论计算性质

• Acid pKa: 11.727105
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4399855
• LogD (pH = 7.4): 1.4399946
• Log P: 1.4399986
• 摩尔折射率: 48.6908 cm^3
• 极化性: 17.809067 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144 - 145 °C; 144-145°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%