(2-chloro-N-(diethylcarbamothioyl)benzamide) | 116801-85-5

• 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: (2-chloro-N-(diethylcarbamothioyl)benzamide)
• 英文别名: 2-chloro-N-(diethylcarbamothioyl)benzamide
• CAS: 116801-85-5
• 化学式: C₁₂H₁₅ClN₂OS
• 分子量: 270.783
• InChiKey: OZGUFMSKDQRPMG-UHFFFAOYSA-N

物化性质

• 熔点：
  115-117 °C(Solv: dichloromethane (75-09-2); methanol (67-56-1))
• 密度：
  1.230±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  cis-dichlorobis(dimethylsulfoxide)platinum(II) 、 (2-chloro-N-(diethylcarbamothioyl)benzamide) 在 sodium acetate 作用下， 以 二甲基亚砜 、 乙腈 为溶剂， 以60%的产率得到[chloro[N-(o-chlor-benzoyl)-N',N'-diethylthioureato-κO,κS]dimethylsulfoxide-κS]platinum(II)
  参考文献：
  名称：

  含硫脲衍生物、二甲基亚砜和氯化物的铂 (II) 混合配体配合物：合成、分子结构和 ESCA 数据

  摘要：

  铂 (II) 混合配体复合物 [PtCl(L1-6)(dmso)] 与六种不同取代的硫脲衍生物 HL、R2NC(S)NHC(O)R' (R = Et, R' = p-O2N-Ph : HL1; R = Ph, R' = p-O2N-Ph: HL2; R = R' = Ph: HL3; R = Et, R' = o-Cl-Ph: HL4; R2N = EtOC(O)N( CH2CH2)2N, R' = Ph: HL5) 和 Et2NC(S)N=CNH-1-Naph (HL6)，以及双（苯甲酰硫脲基-κO, κS）-铂（II）复合物 [Pt(L1, 2)2] 已通过元素分析、IR、FAB(+)-MS、1H-NMR、13C-NMR 以及 X 射线结构分析（[PtCl(L1)(dmso)] 和 [ PtCl(L3, 4)(dmso)]) 和 ESCA ([PtCl(L1, 2)(dmso)] 和 [Pt(L1

  DOI：

  10.1002/zaac.200300260
• 作为产物：
  描述：

  potassium thioacyanate 、 邻氯苯甲酰氯 、 二乙胺 以 丙酮 为溶剂， 反应 2.0h， 以93%的产率得到(2-chloro-N-(diethylcarbamothioyl)benzamide)
  参考文献：
  名称：

  The molecular structure and vibrational spectra of 2-chloro-N-(diethylcarbamothioyl)benzamide by Hartree–Fock and density functional methods

  摘要：

  2-Chloro-N-(diethylcarbamothioyl)benzamide (C12H15CIN2OS) has been synthesized and characterized by elemental analysis and IR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the orthorhombic space group Pbca, Z= 8 with a = 9.581(3) angstrom, b = 9.992(3) angstrom, c = 26.640(8) angstrom, V= 2550.5(13) angstrom(3) and D-calc = 1.410 Mg/m(3). The molecular geometry and vibrational frequencies of 2-chloro-N-(diethylcarbamothioyl)benzamide in the ground state have been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang and Parr correlation functional (B3LYP) methods with 3-21G and 6-31 G(d) basis sets. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. The raw B3LYP frequencies approximate the experimental data much better than the results of Hartree-Fock. The scaled B3LYP/631G(d) results were more reliable than those obtained using the B3LYP/3-21 G method with the mean absolute deviation about 13.7 cm(-1). On the basis of the comparison between calculated and experimental results, assignments of fundamental vibrational modes were examined. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2007.02.015

文献信息

• Coordination of nickel and cobalt with n-morpholine or n,n-diethyl, n'-monosubstituted benzoyl thioureas
  作者：Isabelle Déchamps-Olivier、Emmanuel Guillon、Aminou Mohamadou、Jean-Pierre Barbier

  DOI：10.1016/0277-5387(96)00081-2

  日期：1996.7

  —A series of N-morpholine or N,N-diethyl, N'-substituted benzoyl thioureas (R = Cl, Br, OMe or NO2 in ortho-, meta- or para-position) has been synthesized by condensation of morpholine or diethylamine with substituted benzoyl isothiocyanates. NMR spectra and magnetic measurements have shown square-planar NiL2 and fac-CoL3 complexes. The influence of the different substituents on the NMR and electronic

  -通过吗啉或缩合吗啉合成了一系列N-吗啉或N，N-二乙基，N'-取代的苯甲酰基硫脲（R = Cl，Br，OMe或NO 2在邻位，间位或对位）二乙胺与取代的苯甲酰基异硫氰酸酯。NMR光谱和磁测量结果显示了方形NiL 2和fac -CoL 3络合物。研究了不同取代基对NMR和电子光谱的影响。版权所有©1996 Elsevier Science Ltd
• Ruthenium(III) acyl thiourea complex: A catalyst for transfer hydrogenation of nitroarenes
  作者：Muhammet Ebubekir Uysal、Ummuhan Solmaz、Hakan Arslan

  DOI：10.1016/j.poly.2023.116707

  日期：2024.1

  The complex of ruthenium (III) ([RuCl2(PPh3)2BTU], 1) was prepared by reacting the acylthiourea ligand with a ruthenium salt ([RuCl2(PPh3)3]), and has been thoroughly characterised using various analytical techniques such as elemental analysis, magnetic susceptibility, UV–Vis, 1H NMR and single-crystal X-ray diffraction. The crystal packing of 1 has been found to be stabilised by intramolecular and

  钌 (III) 络合物 ([RuCl 2 (PPh 3 ) 2 BTU], 1) 是通过酰基硫脲配体与钌盐 ([RuCl 2 (PPh 3 ) 3 ]) 反应制备的，并已使用各种分析技术，如元素分析、磁化率、UV-Vis、1 H NMR 和单晶 X 射线衍射。发现1的晶体堆积通过分子内和分子间氢键相互作用以及C H⋅⋅⋅π接触来稳定，即C9-H9A⋅⋅⋅Cg(5)、C12-H12A⋅⋅⋅Cg( 4)和C45-H45⋅⋅⋅Cg(3)，它们在确定化合物的整体超分子晶体结构中起着至关重要的作用。1 的 Hirshfeld 表面分析和二维指纹分析表明，该化合物通过各种分子间相互作用而稳定，包括 C H⋯C 和 C H⋯Cl 相互作用，分子间 H⋅⋅⋅H (54.9 %)、C⋅⋅⋅H/ H⋅⋅⋅C (23.6 %) 和 Cl⋅⋅⋅H/H⋅⋅⋅Cl (19.0 %) 相互作用比其他类型的相互作用更为突出。此外，在NaBH
• Synthesis and structure of bis(1,1-diethyl-3-(2-chlorobenzoyl)thioureido)nickel(II)
  作者：R.A. Bailey、K.L. Rothaupt、Rudolph K. Kullnig

  DOI：10.1016/s0020-1693(00)83377-0

  日期：1988.7
• Platinum(II) Mixed Ligand Complexes with Thiourea Derivatives, Dimethyl Sulphoxide and Chloride: Syntheses, Molecular Structures, and ESCA Data
  作者：Wilfredo Hernández、Evgenia Spodine、Rainer Richter、Karl-Heinz Hallmeier、Uwe Schröder、Lothar Beyer

  DOI：10.1002/zaac.200300260

  日期：2003.12

  of the complexes [PtCl(L1, 2)(dmso)] are higher than those of the bis(benzoylthioureato)-complexes [Pt(L1, 2)2]. This may indicate a withdrawal of electron density from platinum(II) caused by the DMSO ligands. Platin(II)-Gemischtliganden-Komplexe mit Thioharnstoffderivaten, Dimethylsulfoxid und Chlorid: Synthesen, Molekulstrukturen und ESCA-Daten Es wurden die Platin(II)-Gemischtliganden-Komplexe [PtCl(L1-6)(dmso)]

  铂 (II) 混合配体复合物 [PtCl(L1-6)(dmso)] 与六种不同取代的硫脲衍生物 HL、R2NC(S)NHC(O)R' (R = Et, R' = p-O2N-Ph : HL1; R = Ph, R' = p-O2N-Ph: HL2; R = R' = Ph: HL3; R = Et, R' = o-Cl-Ph: HL4; R2N = EtOC(O)N( CH2CH2)2N, R' = Ph: HL5) 和 Et2NC(S)N=CNH-1-Naph (HL6)，以及双（苯甲酰硫脲基-κO, κS）-铂（II）复合物 [Pt(L1, 2)2] 已通过元素分析、IR、FAB(+)-MS、1H-NMR、13C-NMR 以及 X 射线结构分析（[PtCl(L1)(dmso)] 和 [ PtCl(L3, 4)(dmso)]) 和 ESCA ([PtCl(L1, 2)(dmso)] 和 [Pt(L1
• The molecular structure and vibrational spectra of 2-chloro-N-(diethylcarbamothioyl)benzamide by Hartree–Fock and density functional methods
  作者：Hakan Arslan、Ulrich Flörke、Nevzat Külcü、Gün Binzet

  DOI：10.1016/j.saa.2007.02.015

  日期：2007.12

  2-Chloro-N-(diethylcarbamothioyl)benzamide (C12H15CIN2OS) has been synthesized and characterized by elemental analysis and IR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the orthorhombic space group Pbca, Z= 8 with a = 9.581(3) angstrom, b = 9.992(3) angstrom, c = 26.640(8) angstrom, V= 2550.5(13) angstrom(3) and D-calc = 1.410 Mg/m(3). The molecular geometry and vibrational frequencies of 2-chloro-N-(diethylcarbamothioyl)benzamide in the ground state have been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang and Parr correlation functional (B3LYP) methods with 3-21G and 6-31 G(d) basis sets. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. The raw B3LYP frequencies approximate the experimental data much better than the results of Hartree-Fock. The scaled B3LYP/631G(d) results were more reliable than those obtained using the B3LYP/3-21 G method with the mean absolute deviation about 13.7 cm(-1). On the basis of the comparison between calculated and experimental results, assignments of fundamental vibrational modes were examined. (c) 2007 Elsevier B.V. All rights reserved.