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Title: Reactions of malononitrile dimer with isothiocyanates
Authors: Dotsenko, V. V.
Доценко, В. В.
Aksenov, N. A.
Аксенов, Н. А.
Aksenova, I. V.
Аксенова, И. В.
Shcherbakov, S. V.
Щербаков, С. В.
Ovcharov, S. N.
Овчаров, С. Н.
Keywords: Isothiocyanates;Quantum chemical calculations;2-amino-1,1,3-tricyanopropene;2-thioxopyridines;2H-thiopyrans;Heterocyclization
Issue Date: 2021
Publisher: Pleiades journals
Citation: Dotsenko V. V.; Bespalov A. V.; Russkikh A. A.; Kindop V. K.; Akseno, N. A.; Aksenov, I. V.; Shcherbako, S. V.; Ovcharo, S. N. Reactions of malononitrile dimer with isothiocyanates // Russian Journal of General Chemistry. - 2021. - Том 91. - Выпуск 6. - Стр.: 951 - 965
Series/Report no.: Russian Journal of General Chemistry
Abstract: The reaction of 2-amino-1,1,3-tricyanopropene (malononitrile dimer) withisothiocyanates leads to 1-substituted4,6-diamino-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitriles or4,6-diamino-2-(phenylimino)-2H-thiopyran-3,5-dicarbonitrile, depending on the conditions.Quantum-chemical modeling of the IR spectra and reaction routes for thesynthesized compounds was carried out. Insilico predictive analysis of potential protein targets,compliance with bioavailability criteria, and ADMET parameters wasperformed
Appears in Collections:Статьи, проиндексированные в SCOPUS, WOS

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