3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" Conformation?

摘要

We report a study of 3,3-dimethyl substituted acylthioureas. X ray data and quantum mechanical calculations demonstrated that the "S" conformation is the most stable both for the acylthioureas and the corresponding anions. The high regioselectivity towards S-alkylation is explained on the basis of the localization of the HOMO mainly over the sulfur atom.