Facile Synthesis and Characterization of Symmetric N-[(Phenylcarbonyl) carbamothioyl]benzamide Thiourea: Experimental and Theoretical Investigations

Silveira, Rafael G.; Catão, Anderson J. L.; Cunha, Beatriz N.; Almeida, Fernando G.; Corrêa, Rodrigo S.; Diniz, Luan F.; Tenório, Juan C.; Ellena, Javier; Kuznetsov, Aleksey E.; Batista, Alzir A.; Alcântara, Edésio F.C.

doi:10.21577/0103-5053.20180129

Cited by 3 publications

(1 citation statement)

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“…In FTIR the disappearance of band (3300 cm -1 ) of NH2 group and appearance of new peak at about 3100 cm -1 give the indication about the formation of the products. The FTIR bands near 3000 cm -1 , 1600 cm -1 , 1300 cm -1 and 1200 cm -1 correspond to C-H, C=O, C-N and C=S, respectively [22]. The NMR technique also supported the synthesis of the compounds as both aromatic systems showed multiplicity in the 1 H NMR while in the products where substitution on the aryl amine showed two different types of signals as mentioned in the NMR data.…”

Section: Chemistrymentioning

confidence: 63%

Theoretical and experimental investigation of thiourea derivatives: synthesis, crystal structure, in-silico and in-vitro biological evaluation

Raza¹,

Sharif²,

Danish³

et al. 2022

Bull. Chem. Soc. Eth.

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ABSTRACT. In this study, five different thiourea derivatives were synthesized from aryl amines according to the reported method. 1-Benzoyl-3-(4-methoxyphenyl)thiourea (2) was confirmed with single crystal XRD analysis while 1-benzoyl-3-phenylthiourea (1), 1-benzoyl-3-(4-hydroxyphenyl)thiourea (3), 1-benzoyl-3-(2-nitrophenyl) thiourea (4) and 1-benzoyl-3-p-tolylthiourea (5) were elucidated with FTIR and NMR techniques. The geometry optimization of the targeted molecules was accomplished with density functional theory applying B3LYP function. The experimental (XRD) and calculated (DFT) bond angles and bond lengths were compared. The frontier molecular orbitals and molecular electrostatic potential were computed to determine the charge density distribution and possible sites for electrophilic and nucleophilic reactions of the crystalline compound. The synthesized compounds were evaluated as an anti-radical scavenger and enzyme (esterases and protease) inhibitor using in-vitro models. The results confirmed that the synthesized molecules have good anti-oxidant property while a moderate enzyme inhibiting activity. Docking study was conducted with acetylcholine and butyrylcholine esterase which suggested that molecules under study have a potential to inhibit these esterases and protease enzymes. On the basis of in-vitro studies, it is concluded that compound 2 is most active against all tested assays. KEY WORDS: Thiourea, 2,2-Diphenyl-1-picrylhydrazyl, Enzyme inhibition, Density functional theory, Docking studies Bull. Chem. Soc. Ethiop. 2021, 35(3), 587-600. DOI: https://dx.doi.org/10.4314/bcse.v35i3.10

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Section: Chemistrymentioning

confidence: 63%

Theoretical and experimental investigation of thiourea derivatives: synthesis, crystal structure, in-silico and in-vitro biological evaluation

Raza¹,

Sharif²,

Danish³

et al. 2022

Bull. Chem. Soc. Eth.

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cis and* trans* isomers of Ru(III)-based complexes with lapachol: X-ray diffractions and DFT theoretical insights

Alves,

Silveira,

Barbosa

et al. 2024

Molecular Crystals and Liquid Crystals

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Synthesis and Spectral Characterization of New 2-(5-Aryl-4H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione Derivatives

et al. 2021

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Facile Synthesis and Characterization of Symmetric N-[(Phenylcarbonyl) carbamothioyl]benzamide Thiourea: Experimental and Theoretical Investigations

Cited by 3 publications

References 1 publication

Theoretical and experimental investigation of thiourea derivatives: synthesis, crystal structure, in-silico and in-vitro biological evaluation

Theoretical and experimental investigation of thiourea derivatives: synthesis, crystal structure, in-silico and in-vitro biological evaluation

cis and* trans* isomers of Ru(III)-based complexes with lapachol: X-ray diffractions and DFT theoretical insights

Synthesis and Spectral Characterization of New 2-(5-Aryl-4H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione Derivatives

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Facile Synthesis and Characterization of Symmetric N-[(Phenylcarbonyl) carbamothioyl]benzamide Thiourea: Experimental and Theoretical Investigations

Cited by 3 publications

References 1 publication

Theoretical and experimental investigation of thiourea derivatives: synthesis, crystal structure, in-silico and in-vitro biological evaluation

Theoretical and experimental investigation of thiourea derivatives: synthesis, crystal structure, in-silico and in-vitro biological evaluation

cis and trans isomers of Ru(III)-based complexes with lapachol: X-ray diffractions and DFT theoretical insights

Synthesis and Spectral Characterization of New 2-(5-Aryl-4H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione Derivatives

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cis and* trans* isomers of Ru(III)-based complexes with lapachol: X-ray diffractions and DFT theoretical insights