3-phenylpropenal thiosemicarbazone hydrate | 900160-64-7

• 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: 3-phenylpropenal thiosemicarbazone hydrate
• CAS: 900160-64-7
• 化学式: C₁₀H₁₁N₃S*H₂O
• 分子量: 223.299
• InChiKey: ZTRXAZCVBKQNMQ-MNYSAABXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.69
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  81.91
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-phenylpropenal thiosemicarbazone hydrate 、 zinc(II) acetate dihydrate 以 甲醇 为溶剂， 生成 bis(4-phenylpropenalidenethiosemicarbazido)zinc
  参考文献：
  名称：

  Crystal structures of 3-phenylpropenal thiosemicarbazone and its nickel and zinc chelates

  摘要：

  3-Phenylpropenal thiosemicarbazone hydrate C6H5-HC=CH-CH=N-NH-(S)-NH2 center dot H2O (HL center dot H2O, I) and two chelates [Ni(L)(2)] center dot nCH(3)OH (II) and [Zn(L)(2)] (III) are studied by X-ray diffraction. The crystals of I are orthorhombic: a = 6.227(1) angstrom, b = 7.763(2) angstrom, c = 25.585(5) angstrom, beta = 90, space group P2(1)2(1)2(1), Z = 4, R = 0.0426. A nonplanar molecule of I has an E conformation. The crystals of II are triclinic: a = 6.551(2) angstrom, b = 10.752(3) angstrom, c = 10.885(3) angstrom, alpha = 64.751(5), beta = 82.753(5)degrees, gamma = 89.857(5)degrees, space group P (1) over bar, Z = 1, R = 0.0661. In a centrosymmetric molecule of II, the central atom coordinates two deprotonated ligands L through the immine nitrogen atom and thioamide sulfur atom at the vertices of a distorted square. The crystals of III are monoclinic: a = 25.342(2) angstrom, b = 9.150(2) angstrom, c = 21.340(3) angstrom, alpha = 90, beta = 111.84(2), gamma = 90 degrees, space group C2/c, Z = 8, R = 0.0556. In a molecule of complex 111, two deprotonated bidentate ligands L are coordinated by the zinc ion through the immine nitrogen atoms and thioamide sulfur atoms to form a distorted tetrahedron at the central atom. In both II and III, ligand L after coordination by the metal ion changes the E conformation with respect to the N(1)-C(2) bond for the Z conformation. In crystals I-III, molecules are packed to form infinite layers parallel to the planes (001) and (010).

  DOI：

  10.1134/s1070328406010040

文献信息

• Coordination compounds of cobalt, nickel, copper and zinc with thiosemicarbazone and 3-phenylpropenal semicarbazone
  作者：N. M. Samus’、A. P. Gulya、V. I. Tsapkov、Yu. M. Chumakov、T. Roshu

  DOI：10.1134/s1070363206070164

  日期：2006.7

  Hydrates of 3-phenylpropenal thiosernicarbazone (HL center dot H2O) and semicarbazone (HL'center dot H2O) react in methanol with cobalt, nickel, copper, and zinc chlorides, nitrates, and acetates to form coordination compounds MX2 center dot 2HL center dot nSolv [M = Co, Ni, Cu, Zn; X = Cl, NO3; HL = C6H5CH=CH-CH=N-NHC(O)NH2; n = 0-3; Solv = H2O, CH3OH], CuX2 center dot HL center dot nH(2)O [M = Ni, Cu; n = 0, 1], ML2 - nH(2)O and ML' center dot nH(2)O [M = Co, Ni, Zn; HL' = C6H5CH=CH-CH=N-NHC(O)NH2; n = 0-3]. In the presence of amines (A = C2H5N, 2-CH3C5H4N, 3-CH3C5H4N, and 4-CH3C5H4N) these reactions yield the complexes Cu(A)LCl center dot CH3OH and M(A)LX - nH(2)O [M = Cu, Ni; X = Cl, NO3; n = 0-2]. The copper complexes with the amine ligands are of polynuclear structure, and other complexes are monomeric. Carbazones (HL and HL') are included in the complexes as bidentate N,S- and N,O-ligands. The thermolysis of the complexes involves the stages of removing solvent crystallization molecules (70-90 degrees C), deaquation (150-170 degrees C), and full thermal decomposition (500-580 degrees C).