The first example of the configurational assignment at the CN bond of allenylthioimidates

Configurational assignment of methyl 2-methoxy-N-methyl-2,3-butadienimidothioate, a representative member of a new prospective allenylthioimidates series has been performed by means of low-temperature natural-abundance J(C,C) measurements in combination with the high-level ab initio SOPPA calculations. Electronic structure and predominant conformations of the isomers of the title allenylthioimidate are discussed based on the DFT-B3LYP calculations.