3-(morpholin-4-yl)-1-phenylpropan-1-one thiosemicarbazone hydrochloride | 106867-98-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 3-(morpholin-4-yl)-1-phenylpropan-1-one thiosemicarbazone hydrochloride
• 英文别名: 3-(Morpholin-4-yl)-1-phenylpropan-1-one thio-semicarbazone hydrochloride；[(3-morpholin-4-yl-1-phenylpropylidene)amino]thiourea;hydrochloride
• CAS: 106867-98-5
• 化学式: C₁₄H₂₀N₄OS*ClH
• 分子量: 328.866
• InChiKey: XMWSFIBWOJYOAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.37
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  95
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(morpholin-4-yl)-1-phenylpropan-1-one thiosemicarbazone hydrochloride 、 乙酸酐 在 吡啶 作用下， 以45%的产率得到4-acetyl-5-[2-(morpholin-4-yl)ethyl]-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-amine hydrochloride
  参考文献：
  名称：

  Synthesis and intramolecular heterocyclization of β-amino ketone thiosemicarbazones

  摘要：

  Intramolecular heterocyclization of thiosemicarbazones derived from saturated and conjugated beta-amino ketones afforded previously unknown dihydro-1,3,4-thiadiazole derivatives. A probable scheme of the transformation of multicenter intermediate includes generation and intramolecular cyclization of a thiol thiosemicarbazone tautomer without participation of conjugated double carbon-carbon bond in the substrate.

  DOI：

  10.1134/s1070428012040161
• 作为产物：
  描述：

  3-(4-吗啉基)苯丙酮盐酸 、 氨基硫脲 在 盐酸 作用下， 以 异丙醇 为溶剂， 以75%的产率得到3-(morpholin-4-yl)-1-phenylpropan-1-one thiosemicarbazone hydrochloride
  参考文献：
  名称：

  Synthesis and intramolecular heterocyclization of β-amino ketone thiosemicarbazones

  摘要：

  Intramolecular heterocyclization of thiosemicarbazones derived from saturated and conjugated beta-amino ketones afforded previously unknown dihydro-1,3,4-thiadiazole derivatives. A probable scheme of the transformation of multicenter intermediate includes generation and intramolecular cyclization of a thiol thiosemicarbazone tautomer without participation of conjugated double carbon-carbon bond in the substrate.

  DOI：

  10.1134/s1070428012040161