acetoacetanilide thiosemicarbazone | 73938-02-0

• 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: acetoacetanilide thiosemicarbazone
• 英文别名: H2AAT；Thiosemicarbazon des Acetessigsaeure-anilids；Acetoacetanilid-thiosemicarbazon；3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
• CAS: 73938-02-0
• 化学式: C₁₁H₁₄N₄OS
• 分子量: 250.324
• InChiKey: KJXYWKHNGSPGLT-UHFFFAOYSA-N

物化性质

• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  acetoacetanilide thiosemicarbazone 、 lead acetate 以 甲醇 为溶剂， 生成 lead(II) 2-carbamothioyl-5-methyl-3-oxo-2,3-dihydropyrazol-1-ide acetate
  参考文献：
  名称：

  New lead(II) complexes with N,S-ligands, including a lead pyrazolonate with unusual packing flexibility

  摘要：

  The reaction of lead(II) acetate in methanol with thiosemicarbazones derived from beta-keto esters and beta-keto amides (HTSCs) afforded two lead(II) thiosernicarbazonates and numerous homoleptic ([PbL2]) and/or heteroleptic ([Pb(OAc)L]) complexes containing deprotonated pyrazolones L- formed by metal-induced cyclization of the starting HTSC ligands. All the complexes isolated were characterized by IR spectroscopy in the solid state and by H-1 and 13 C NMR spectroscopy in DMSO solution; in addition, crystals containing [Pb(L 6)21 and [Pb(L-7)(2)] were examined by X-ray crystallography. [Pb(L-6)(2)] center dot 0.5H(2)O center dot 0.3MeOH (HL6 = 4-ethyl-2,5-dihydro-3-methyl-5-oxo-1Hpyrazole- I-carbothiamide) showed three types of molecule with significant structural differences that appear to be determined by packing interactions. In all three molecules the Pb...Ph distances are very short [3.6096(8)-3.7562(8) angstrom], but den sity-functional-theoretic calculations at the B3LYP level do not support the existence of Pb-Pb bonds. In [Pb(L-7)(2)] (HL7 = N-ethyl-2,5-dihydro-3-methyl-5-oxo-1Hpyrazole-1-carbothiamide) all the molecules are of a single type, and they are linked in a three-dimensional network by weak intermolecular Ph...O bonds. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.05.016
• 作为产物：
  描述：

  N-乙酰乙酰苯胺 、 氨基硫脲 以 甲醇 为溶剂， 反应 1.0h， 以80%的产率得到acetoacetanilide thiosemicarbazone
  参考文献：
  名称：

  Syamal, A.; Ahmed, S.; Niazi, M. A. Bari, Journal of the Indian Chemical Society, 1983, vol. 60, p. 493 - 495

  摘要：

  DOI：

文献信息

• Synthesis, spectral, catalytic and antimicrobial studies of PPh3/AsPh3 complexes of Ru(II) with dibasic tridentate O, N, S donor ligands
  作者：K.P. Balasubramanian、R. Karvembu、R. Prabhakaran、V. Chinnusamy、K. Natarajan

  DOI：10.1016/j.saa.2006.10.049

  日期：2007.9

  Complexes of the type [Ru(CO)(EPh(3))(B)(L)] (E = P or As; B = PPh(3), AsPh(3), py or pip; L=dianion of the Schiff bases derived from thiosemicarbazone with acetoacetanilide, acetoacet-o-toluidide and o-chloro acetoacetanilide) have been synthesized from the reactions of equimolar amounts of [RuHCl(CO)(EPh(3))(2)(B)] and Schiff bases in benzene. The new complexes have been characterized by analytical

  类型[Ru（CO）（EPh（3））（B）（L）]的络合物（E = P或As； B = PPh（3），AsPh（3），py或pip； L =阴离子通过等摩尔量的[RuHCl（CO）（EPh（3））（2）（B）]和席夫碱的反应合成了硫半脲与乙酰乙酰苯胺，乙酰乙酸-邻甲苯胺和邻氯乙酰乙酰苯胺的席夫碱在苯中。新的络合物已通过分析和光谱（IR，电子，NMR）数据进行了表征。从（31）P NMR光谱确定了PPh（3）围绕钌金属的排列。已为所有新的配合物分配了八面体结构。在N-甲基吗啉-N-氧化物作为助氧化剂存在下，所有配合物均表现出对苯甲醇和环己醇氧化的催化活性。这些复合物还对大肠杆菌表现出抗菌活性，嗜水气单胞菌和伤寒沙门氏菌。将活性与标准链霉素进行比较。
• Spectral thermal and X-ray diffraction studies of La(III) and Sm(III) complexes of nitrogen and sulphur donor ligands
  作者：S.P. Mital、R.V. Singh、J.P. Tandon

  DOI：10.1016/0022-1902(81)80087-5

  日期：1981.1

  resonance and electronic spectral studies along with magnetic measurements are discussed in relation to the characteristics and proposed structures for these newly synthesized compounds. The thermolytic decomposition of a few chelates has also been studied and the data have been used for evaluating the kinetic parameters along with thermal stabilities. The X-ray powder diffraction patterns of the representative

  氮和硫供体配体的一些有趣的镧系元素金属螯合物，例如水杨基铝硫代半乳糖胺，2-羟基-1-萘二硫代氨基脲和2-羟基苯乙酮亚胺硫代氨基脲（TSCH 2）是在无水条件下通过三（异丙氧基）镧或sa的1：1、2：3和1：2（M：L）摩尔反应制备的。讨论了元素分析，分子量测定，电导率测量和IR，质子磁共振和电子光谱研究以及磁测量，并与这些新合成化合物的特性和拟议结构进行了讨论。还研究了几种螯合物的热分解，并将这些数据用于评估动力学参数以及热稳定性。代表性化合物的X射线粉末衍射图谱已用于确定拟议结构的晶体对称性和细胞参数，以及每晶胞的分子数。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Sc: MVol.D4, 1.12.2, page 89 - 93
  作者：

  DOI：——

  日期：——
• Sankhla, B. S.; Matur, Shakuntala; Singh, Hegh, Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1983, vol. 13, p. 45 - 58
  作者：Sankhla, B. S.、Matur, Shakuntala、Singh, Hegh

  DOI：——

  日期：——
• Mital, S. P.; Singh, R. V.; Tandom, J. P., Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1981, vol. 11, p. 547 - 564
  作者：Mital, S. P.、Singh, R. V.、Tandom, J. P.

  DOI：——

  日期：——