4-ethyl-1,1-dimethylthiosemicarbazide | 6297-31-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-ethyl-1,1-dimethylthiosemicarbazide
• 英文别名: 1-(dimethylamino)-3-ethylisothiourea；dimethyl ethylthiosemicarbazide；4-Aethyl-1,1-dimethyl-thiosemicarbazid；N-Ethyl-2,2-dimethylhydrazine-1-carbothioamide；1-(dimethylamino)-3-ethylthiourea
• CAS: 6297-31-0
• 化学式: C₅H₁₃N₃S
• mdl: MFCD19159640
• 分子量: 147.244
• InChiKey: IKOBOGCMFZUZOI-UHFFFAOYSA-N

物化性质

• 沸点：
  181.2±23.0 °C(Predicted)
• 密度：
  1.044±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  59.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  zinc(II) nitrate hexahydrate 、 4-ethyl-1,1-dimethylthiosemicarbazide 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Zinc thiosemicarbazide dicarboxylates: the influence of the anion shape on supramolecular structure

  摘要：

  The syntheses and crystal structures of the zinc thiosemicarbazide dicarboxylate compounds [Zn(tsc)(2)(OH2)(2)][fumarate] 2, [Zn(tsc)(2)(citraconate)].H2O 3, [Zn(tsc)(mu-1,4-phenylenediacetate)] 4, [Zn(Ettsc)(2)(citraconate).3H(2)O 5, [Zn(Ettsc](2)(Hphthalate)][Hphthalate].H2O 6, [Zn(Metsc)(2)(Hphthalate)][Hphthalate].H2O 7, [Zn(Me(2)tsc)(2)(OH2)][terephthalate].2H(2)O 8 and [Zn(EtMe2-tsc-2(OH2)][terephthalate] 9 are reported. The supramolecular structures of the terephthalate and fumarate compounds 2, 8 and 9 consist of chains of cations and anions, in which the ions are linked by hydrogen bonding. In contrast, compounds 3, 5, 6 and 7 contain carboxylate groups co-ordinated to the metal centre to give either neutral or monocationic species. These differences can be rationalised on the basis of the dicarboxylate structure, in particular the angle between the carboxylate vectors. Compound 4 forms co-ordination polymers in an analogous manner to thiourea derivatives. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(02)01399-2
• 作为产物：
  描述：

  异硫氰酸乙酯 、 偏二甲肼 反应 1.0h， 生成 4-ethyl-1,1-dimethylthiosemicarbazide
  参考文献：
  名称：

  色谱和质谱法检测烃类火箭推进剂中的烷基肼杂质

  摘要：

  摘要 建立了通过气相和液相色谱在线和离线质谱检测对烃类火箭推进剂Naftil，Syntin和Detsilin中的烷基肼及其转化产物进行微量杂质定性和定量分析的程序。通过反相高效液相色谱和基质辅助激光解吸/电离质谱，可以可靠地检测Naftil多组分推进剂及其与其他烃类推进剂的混合物中的不对称二甲基肼杂质，其形式为硫代氨基脲。

  DOI：

  10.1134/s1070427221020075

文献信息

• Studying Products of Hydrazine Interaction with Isothiocyanates by Means of Chromatography and Mass Spectrometry
  作者：A. V. Ul’yanov、K. E. Polunin、I. A. Polunina、A. K. Buryak

  DOI：10.1134/s0036024421050290

  日期：2021.5

  compounds in real-time and delayed modes are optimized. The physicochemical characteristics of the sorption of thiosemicarbazides are determined. The decomposition and fragmentation of their metastable protonated molecules are studied. Schemes are proposed for the formation of fragmented and characteristic thiosemicarbazide ions in different modes of ionization.

  摘要 使用质谱在电子碰撞电离和基质辅助激光解吸/电离模式下结合气相色谱和液相色谱研究烷基肼与乙基-、烯丙基-和苯基异硫氰酸酯之间的相互作用产物。优化了反应混合物的色谱分离条件以及实时和延迟模式下目标化合物的质谱鉴定。测定氨基硫脲吸附的物理化学特性。研究了它们的亚稳态质子化分子的分解和碎裂。提出了在不同电离模式下形成碎片化和特征氨基硫脲离子的方案。
• Electrogenerated base-promoted synthesis and antimicrobial activity of 2-imino-1,3-thiazolidin-4-one derivatives
  作者：Beya Haouas、Taieb Saied、Hanen Ayari、Youssef Arfaoui、Mohamed Lamine Benkhoud、Khaled Boujlel

  DOI：10.1080/17415993.2016.1155588

  日期：2016.7.3

  of dry acetonitrile at a steel grid cathode were used to promote the addition of ethyl bromoacetate to thiourea derivatives. The reaction yields the corresponding 2-imino-1,3-thiazolidin-4-one. The reaction pathway was discussed based on the kinetic and thermodynamic data obtained by computational methods. In addition, the biological activity of these new compounds was also investigated. GRAPHICAL ABSTRACT

  摘要 通过在钢栅阴极还原干乙腈获得的电生成的氰基甲基阴离子用于促进溴乙酸乙酯向硫脲衍生物的添加。该反应产生相应的 2-imino-1,3-thiazolidin-4-one。基于通过计算方法获得的动力学和热力学数据讨论了反应途径。此外，还研究了这些新化合物的生物活性。图形概要
• Isothiocyanates as derivatization reagents in the determination of 1, 1-dimethylhydrazine by gas chromatography coupled with mass spectrometry
  作者：S. A. Paramonov、A. V. Ul’yanov、A. K. Buryak

  DOI：10.1007/s11172-010-0141-0

  日期：2010.3

  determination of 1, 1-dimethylhydrazine (DMH) in the form of 4-alkyl-l, l-dimethylthiosemicarbazides by gas chromatography coupled with mass spectrometry (GC-MS). 4-Alkyl-l, l-dimethylthiosemicarbazides are selectively formed under mild conditions in the absence of catalysts. During the chromatography, these thiosemicarbazides are efficiently resolved from excess of alkyl isothiocyanates. A possibility

  建议使用异硫氰酸烷基酯通过气相色谱与质谱联用 (GC-MS) 测定 4-烷基-1,1-二甲基氨基硫脲形式的 1, 1-二甲基肼 (DMH)。4-烷基-1，1-二甲基氨基硫脲在没有催化剂的温和条件下选择性地形成。在色谱过程中，这些氨基硫脲有效地从过量的异硫氰酸烷基酯中分离出来。证明了基于色谱保留参数和电子电离条件下的碎裂数据鉴定 DMH 衍生物的可能性。
• A convenient synthesis of alkyl-2-(2-imino-4-oxothiazolidin-5-ylidene)acetate derivatives involving an electrogenerated base of acetonitrile
  作者：Najoua Sbei、Baya Haouas、Monia Chebbi、Youssef Ben Smida、Youssef Arfaoui、Khaled Boujlel、Mohamed Lamine Benkhoud

  DOI：10.1080/17415993.2016.1259416

  日期：2017.3.4

  ABSTRACT We report a simple method for the synthesis of alkyl-2-(2-imino-4-oxothiazolidin-5-ylidene) acetate derivatives 3 in good yields under mild conditions. The electrogenerated cyanomethyl base (EGB), obtained from electroreduction of acetonitrile-0.1 M TBABF4, assists the reaction between thiourea derivatives 1 and dialkyl acetylene dicarboxylate 2. The expected products, 3/4, and the structure

  摘要 我们报告了一种在温和条件下以良好收率合成烷基-2-(2-imino-4-oxothiazolidin-5-ylidene) 乙酸酯衍生物 3 的简单方法。从乙腈-0.1 M TBABF4 的电还原获得的电生成的氰甲基碱 (EGB) 有助于硫脲衍生物 1 和乙炔二羧酸二烷基酯 2 之间的反应。预期的产物 3/4 和从 X 射线衍射获得的结构证实主要产物是五元杂环3。此外，基于从量子计算获得的热力学和动力学数据，提出了解释反应途径的机制。图形概要
• Jensen,K.A. et al., Acta Chemica Scandinavica (1947), 1968, vol. 22, p. 1 - 50
  作者：Jensen,K.A. et al.

  DOI：——

  日期：——