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Quantum Chemical Study of the Formation Mechanism of 5-Substituted N-Methylthiophen-2-amine and N-Methyl-1H-pyrrol-2-thiol from Allenylimidothioates.

PubMed

Authors: Bobkov AS, Vitovskaya OP, Teplyashin NV, Vitkovskaya NM

Year

2026

Paper ID

51993

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

104

Citations

N/A

Abstract

The reaction mechanism for the formation of thiophene and pyrrole rings from -methylallenylimidothioate with various substituents R = NMe, H, OMe, Me was investigated using quantum chemical methods. Taking NMe as an example, we demonstrated that thiophene formation is kinetically favored, while pyrrole formation occurs via its recyclization. The relatively small difference in the activation barriers for thiophene and pyrrole ring formation from -methylallenylimidothioate with R = NMe allows for the selective synthesis of both products under appropriate experimental conditions. The activation barrier to pyrrole formation for R = OMe, Me, H is prohibitively high under experimental conditions, explaining the absence of pyrrole in the reaction products.

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The reaction mechanism for the formation of thiophene and pyrrole rings from -methylallenylimidothioate with various substituents R = NMe, H, OMe, Me was investigated using...

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References & Citation Signals

[1] DOI https://doi.org/10.1021/acs.joc.6c00043 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/41871275/

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