(2E)-2-(carbamothioylhydrazinylidene)propanoic acid

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (2E)-2-(carbamothioylhydrazinylidene)propanoic acid
• 化学式: C₄H₇N₃O₂S
• 分子量: 161.19
• InChiKey: KQAYLOOXVDSLRI-QHHAFSJGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  120
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (2E)-2-(carbamothioylhydrazinylidene)propanoic acid 以82%的产率得到
  参考文献：
  名称：

  DOLESHALL G.; XORNYAK D.; LAMPERT K.; MARKARYAN EH. A.; ARUSTAMYAN ZH. S., V SB. CZHNTEZY GETEROTSIKL. SOEDINENIJ. BZHP. 10. EREVAN, 1975 24-26

  摘要：

  DOI：
• 作为产物：
  描述：

  氨基硫脲单盐酸盐 在 sodium pyruvate 、 calcium carbonate 作用下， 以 水 为溶剂， 以55 %的产率得到(2E)-2-(carbamothioylhydrazinylidene)propanoic acid
  参考文献：
  名称：

  Introducing a novel crystal form of pyruvic acid thiosemicarbazone and its sodium salt

  摘要：

  The reaction of thiosemicarbazide and sodium pyruvate has been thoroughly studied and the novel crystal form of pyruvic acid thiosemicarbazone (H2pt) and its sodium salt were obtained. Compounds were characterized by IR spectra, melting points, elemental analysis and conductometric measurements, as well as single-crystal X-ray analysis. A detailed comparative analysis of crystal structures of these compounds is given, as well as comparison with some of the earlier known complexes containing H2pt. The two novel crystal structures exhibit notably different hydrogen bonding patterns, mutually and in comparison with previously reported crystal form of H2pt. All crystal structures are stabilized by extensive network of N-H...O, O-H...O and N-H...S hydrogen bonds. The cyclic hydrogen bonding motif involving the thioureido moieties of the ligand is the only one which repeats in each structure.

  DOI：

  10.2298/jsc240417050b

文献信息

• DOLESHALL G.; XORNYAK D.; LAMPERT K.; MARKARYAN EH. A.; ARUSTAMYAN ZH. S., V SB. CZHNTEZY GETEROTSIKL. SOEDINENIJ. BZHP. 10. EREVAN, 1975 24-26
  作者：DOLESHALL G.、 XORNYAK D.、 LAMPERT K.、 MARKARYAN EH. A.、 ARUSTAMYAN ZH. S.

  DOI：——

  日期：——