4-nitrobenzoic acid 2-[(butylthio)thioxomethyl]hydrazide | 100933-86-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-nitrobenzoic acid 2-[(butylthio)thioxomethyl]hydrazide
• 英文别名: butyl 3-(p-nitrobenzoyl)-dithiocarbazate；butyl N-[(4-nitrobenzoyl)amino]carbamodithioate
• CAS: 100933-86-6
• 化学式: C₁₂H₁₅N₃O₃S₂
• 分子量: 313.401
• InChiKey: MBNOIYYREXXCRG-UHFFFAOYSA-N

物化性质

• 密度：
  1.331±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  144
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  对硝基苯甲酸甲酯 在 一水合肼 、 三乙胺 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 1.75h， 生成 4-nitrobenzoic acid 2-[(butylthio)thioxomethyl]hydrazide
  参考文献：
  名称：

  Synthesis, characterization, and tuberculostatic activity of novel 2-(4-nitrobenzoyl)hydrazinecarbodithioic acid derivatives

  摘要：

  A series of novel S-esters of 2-(4-nitrobenzoyl)hydrazinecarbodithioic acid and S,S'-diesters of (4-nitrobenzoyl)carbonohydrazonodithioic acid were synthesized by reaction of 4-nitrobenzohydrazide and N-methyl-4-nitrobenzohydrazide with carbon disulfide and alkyl halides in the presence of triethylamine. Novel 5-(4-nitrophenyl)-1,3,4-oxadiazoles were also obtained. The structures were confirmed by IR, NMR, and mass spectroscopy, and by elemental analysis. All the compounds obtained were screened in vitro for their tuberculostatic activity. Promising preliminary results were obtained for some of the compounds. The crystal structure of the most active compound was determined.

  DOI：

  10.1007/s00706-011-0708-y

文献信息

• Aromatic disazo dyes and liquid-crystalline materials containing these
  申请人：BASF Aktiengesellschaft

  公开号：US04667020A1

  公开（公告）日：1987-05-19

  Compounds of the formula ##STR1## where X is a 5-membered heterocyclic structure from the oxazole, oxadiazole, thiazole, thiadiazole, imidazole or triazole series, Y is a radical of the formula ##STR2## the rings A, B and C can be further substituted and can be fused to a benzene ring, R.sup.1 and R.sup.2 are each hydrogen or unsubstituted or substituted alkyl, aralkyl or cycloalkyl, or R.sup.1 and R.sup.2 together with the nitrogen are piperidino, pyrrolidino or morpholino, R.sup.3 is hydrogen or unsubstituted or substituted alkyl, cycloalkyl, aralkyl, acyl, alkoxycarbonyl, aryloxycarbonyl or arylsulfonyl, and R.sup.4 is hydrogen, alkyl or cycloalkyl, are particularly useful as dyes in liquid-crystalline media.

  式为##STR1##的化合物，其中X是来自噁唑、噁二唑、噻唑、噻二唑、咪唑或三唑系列的5元杂环结构，Y是式为##STR2##的基团，环A、B和C可以进一步取代并可以融合到苯环中，R.sup.1和R.sup.2分别是氢或未取代或取代的烷基、芳基烷基或环烷基，或R.sup.1和R.sup.2连同氮可以是哌啶基、吡咯烷基或吗啉基，R.sup.3是氢或未取代或取代的烷基、环烷基、芳基烷基、酰基、烷氧羰基、芳氧羰基或芳基磺酰基，而R.sup.4是氢、烷基或环烷基。这些化合物在液晶介质中作为染料特别有用。
• Azofarbstoffe und flüssigkristalline Materialien enthaltend diese Farbstoffe
  申请人：BASF Aktiengesellschaft

  公开号：EP0155507A2

  公开（公告）日：1985-09-25

  Die Erfindung betrifft Verbindungen der allgemeinen Formel I in der X ein 5-Ring-Heterocyclus der Oxazol-, Oxdiazol-, Thiazol-, Thiadiazol-, Imidazol- oder Triazolreihe und Y ein Rest der Formel sind, wobei die Ringe A, B und C noch substituiert und durch einen Benzring anelliert sein können und wobei R' und R2 Wasserstoff oder gegebenenfalls substituiertes Alkyl, Aralkyl oder Cycloalkyl oder zusammen mit dem Stickstoff Piperidino, Pyrrolidino oder Morpholino, R3 Wasserstoff oder gegebenenfalls substituiertes Alkyl, Cycloalkyl, Aralkyl, Acyl, Alkoxy- oder Aroxycarbonyl oder Arylsulfonyl und R4 Wasserstoff, Alkyl oder Cycloalkyl sind. Die erfindungsgemäßen Verbindungen eignen sich insbesondere als Farbstoffe in flüssigkristallinen Medien.

  本发明涉及通式 I 的化合物 其中 X 是噁唑、噁二唑、噻唑、噻二唑、咪唑或三唑系列的 5 环杂环，以及 Y 是式中的一个基团 其中 其中 A、B 和 C 环仍可被苯环取代和融合，且 R' 和 R2 是氢或任选取代的烷基、芳基或环烷基，或与氮一起是哌啶基、吡咯烷基或吗啉基、 R3 是氢或任选取代的烷基、环烷基、芳烷基、酰基、烷氧基羰基或芳基磺酰基，以及 R4 是氢、烷基或环烷基。 根据本发明的化合物特别适合用作液晶介质中的着色剂。
• Synthesis, characterization, and tuberculostatic activity of novel 2-(4-nitrobenzoyl)hydrazinecarbodithioic acid derivatives
  作者：Katarzyna Gobis、Henryk Foks、Ewa Augustynowicz-Kopec、Agnieszka Napiorkowska、Malgorzata Szczesio、Andrzej Olczak、Marek L. Glowka

  DOI：10.1007/s00706-011-0708-y

  日期：2012.4

  A series of novel S-esters of 2-(4-nitrobenzoyl)hydrazinecarbodithioic acid and S,S'-diesters of (4-nitrobenzoyl)carbonohydrazonodithioic acid were synthesized by reaction of 4-nitrobenzohydrazide and N-methyl-4-nitrobenzohydrazide with carbon disulfide and alkyl halides in the presence of triethylamine. Novel 5-(4-nitrophenyl)-1,3,4-oxadiazoles were also obtained. The structures were confirmed by IR, NMR, and mass spectroscopy, and by elemental analysis. All the compounds obtained were screened in vitro for their tuberculostatic activity. Promising preliminary results were obtained for some of the compounds. The crystal structure of the most active compound was determined.