[4,4-bis(thiophen-2-yl)but-3-en-2-yl]dimethylamine

• ChemBase编号: 1250
• 分子式: C14H17NS2
• 平均质量: 263.42148
• 单一同位素质量: 263.08024155
• SMILES: s1c(/C(=C\C(N(C)C)C)/c2sccc2)ccc1
• Canonical SMILES: CN(C(/C=C(\c1cccs1)/c1cccs1)C)C
• InChI: InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
• InChIKey: CANBGVXYBPOLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4,4-bis(thiophen-2-yl)but-3-en-2-yl]dimethylamine
• IUPAC传统名: dimethylthiambutene; dimetiltiambuteno
• 别名: Dimethibutin; Ohton; Dimethylthiambutene

登记号

• CAS号: 524-84-5
• PubChem SID: 46505069; 160964710
• PubChem CID: 10668
• CHEBI ID: 59781
• Chemspider ID: 10218
• DrugBank ID: DB01444
• 美国药典/FDA物质标识码: 915D88LM9O
• 维基百科标题: Dimethylthiambutene

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1980926
• LogD (pH = 7.4): 2.912804
• Log P: 4.2000947
• 摩尔折射率: 86.6706 cm^3
• 极化性: 29.631243 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.06
• LOG S: -3.5
• 溶解度: 8.39e-02 g/l

分子性质

理化性质

• 熔点: 169-170 °C (336.2-338°F)

药理学性质

• 法定药品分级: Schedule I (US)

详细说明

DrugBank - DB01444

• Drug Groups: illicit; experimental
• Description: Dimethylthiambutene (N,N-Dimethyl-1-methyl-3,3-di-2-thienylallylamine, Dimethibutin, Ohton) is an opioid analgesic drug. It is now under international control under Schedule I of the UN Single Convention On Narcotic Drugs 1961, presumably due to high abuse potential, although little more information is available.
• Indication: Dimethylthiambutene is an opioid analgesic previously used in moderate pain relief.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia