Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate

In the hydrated title salt, C7H12N5S2+center dot Cl-center dot H2O, the asymmetric unit comprises one 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium cation, one chloride anion and one water molecule of crystallization. The cation is nearly flat (r.m.s. deviation of non-H atoms is 0.0814 angstrom), with the largest deviation of 0.1484 (14) angstrom observed for one of the methyl C atoms. In the crystal, the cations are linked by O-H center dot center dot center dot Cl, N-H center dot center dot center dot Cl, N-H center dot center dot center dot O, N-H center dot center dot center dot S and C-H center dot center dot center dot S hydrogen bonds, forming a tri-periodic network. The most important contributions to the crystal packing are from H center dot center dot center dot H (35.4%), S center dot center dot center dot H/H center dot center dot center dot S (24.4%), N center dot center dot center dot H/H center dot center dot center dot N (8.7%), Cl center dot center dot center dot H/H center dot center dot center dot Cl (8.2%) and C center dot center dot center dot H/H center dot center dot center dot C (7.7%) interactions.

Automated summary

In this hydrated salt crystal, the cation is connected to the anion and water molecule through various hydrogen bonds, forming a complex network structure. The most important contributions to the crystal packing come from H···H, S···H/H···S, N···H/H···N, Cl···H/H···Cl, and C···H/H···C interactions.