Literature DB >> 34934303

N,N'-Diphenyldithiomalonodiamide: Structural Features, Acidic Properties, and In Silico Estimation of Biological Activity.

A E Sinotsko1, A V Bespalov1, N V Pashchevskaya1, V V Dotsenko1,2, N A Aksenov2, I V Aksenova2.   

Abstract

The spectral characteristics of dithiomalondianilide (N,N'-diphenyldithiomalonodiamide) were studied, and the dissociation constant was determined by potentiometric titration. Quantum-chemical methods at the B3LYP-D3BJ/6-311+G (2d,p) level were used to calculate the molecular geometry and vibrational spectra of the most stable tautomeric forms of dithiomalondianilide. The bioavailability parameters were calculated, and possible protein targets were predicted by the protein ligand docking method. © Pleiades Publishing, Ltd. 2021.

Entities:  

Keywords:  calculated biological activity; dithiomalondianilide; methylene active thioamides; potentiometric determination of the dissociation constant; tautomerism

Year:  2021        PMID： 34934303      PMCID： PMC8680065          DOI： 10.1134/S1070363221110037

Source DB:  PubMed          Journal:  Russ J Gen Chem        ISSN： 1070-3632            Impact factor:   0.868


  33 in total

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  1 in total

1.  Synthesis and Aminomethylation of 2-Amino-4-(2-chlorophenyl)-6-(dicyanomethyl)-1,4-dihydropyridine-3,5-dicarbonitrile N-Methylmorpholinium Salt.

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