Methyl 3-(3-benzoyl-thio-ureido)propano-ate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Thio-urea derivatives are known for diverse biological activities, necessitating detailed structural characterization.

Purpose of the Study:

• To elucidate the detailed molecular and crystal structure of the title compound, C(12)H(14)N(2)O(3)S.
• To investigate the conformational preferences and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic arrangement.
• Analysis of bond lengths, bond angles, dihedral angles, and hydrogen bonding patterns was performed.

Main Results:

• The propyl acetate and benzoyl groups exhibit cis-trans conformations relative to the thiono S atom.
• The phenyl ring is twisted by 24.16(9)° from the thio-urea mean plane.
• Intra-molecular and inter-molecular hydrogen bonds (N-H⋯O, C-H⋯O) stabilize the crystal structure, forming chains along the a axis.

Conclusions:

• The study provides a comprehensive structural description of the C(12)H(14)N(2)O(3)S compound.
• The identified hydrogen bonding network and conformational features offer insights into the solid-state behavior and potential applications of this thio-urea derivative.