3-Acetyl-1-(2,6-dichloro-phen-yl)thio-urea

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Thio-urea derivatives are important in medicinal chemistry and materials science.
• Understanding molecular conformation and intermolecular interactions is crucial for predicting compound properties.

Purpose of the Study:

• To elucidate the crystal structure and molecular conformation of a specific 2,6-dichloro-phenyl-3-acetyl-thio-urea compound.
• To investigate intra- and intermolecular hydrogen bonding interactions within the crystal lattice.

Main Methods:

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

Main Results:

• The crystal structure of C(9)H(8)Cl(2)N(2)OS was determined.
• Specific anti conformations were observed for N-H bonds relative to C=S and C=O groups.
• The dihedral angle between the phenyl ring and the thio-urea side chain is 83.44(5)°.
• An intramolecular N-H⋯O hydrogen bond and intermolecular N-H⋯S hydrogen bonds forming inversion dimers were identified.

Conclusions:

• The study provides detailed structural insights into a dichloro-phenyl thio-urea derivative.
• The observed hydrogen bonding network significantly influences the crystal packing and molecular assembly.
• This structural information can guide the design of related compounds with tailored properties.