1-Benzoyl-4-thio-biuret.

Area of Science:

• Crystallography
• Molecular Chemistry
• Organic Chemistry

Background:

• Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Thio-urea derivatives are of interest due to their diverse applications in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the detailed molecular structure and intermolecular interactions of the title compound, (phenyl-formamido)-carbon-yl]amino}-methane-thio-amide (C9H9N3O2S).
• To investigate the conformational preferences of the benzoyl and thio-urea fragments within the molecule.
• To characterize the hydrogen bonding network responsible for crystal packing.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the atomic coordinates and bond parameters.
• Analysis of the crystal structure revealed key dihedral angles and hydrogen bonding interactions.

Main Results:

• The benzoyl and terminal thio-urea fragments were found to adopt transoid conformations.
• The benzoyl and thio-biuret groups exhibited near-coplanarity with a dihedral angle of 4.40(8)°.
• Two intramolecular N-H⋯O hydrogen bonds were identified, stabilizing the molecular structure.
• Intermolecular N-H⋯O and N-H⋯S hydrogen bonds resulted in a tape-like crystal structure along the [101] direction.

Conclusions:

• The study provides a precise structural characterization of the title compound.
• The observed conformations and hydrogen bonding patterns offer insights into the structure-property relationships of thio-urea derivatives.
• The tape-like crystal architecture highlights the role of specific hydrogen bonds in directing supramolecular assembly.