N-Benzoyl-N',N'-dimethyl-thio-urea

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

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

Purpose of the Study:

• To elucidate the crystal structure and molecular geometry of the compound C(10)H(12)N(2)OS.
• To investigate the intermolecular interactions governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise atomic arrangement.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into the molecular conformation.
• Intermolecular interactions were identified and analyzed using geometric criteria.

Main Results:

• The title compound, C(10)H(12)N(2)OS, exhibits a twisted conformation with a dihedral angle of 55.3° between the amide NCO and thio-ureido SCN(2) groups.
• Crystal packing is dominated by intermolecular N-H⋯S hydrogen bonds, forming centrosymmetric R(2) (2)(8) dimers.
• Weak C-H⋯O interactions further stabilize the crystal lattice.

Conclusions:

• The determined crystal structure provides a fundamental understanding of the molecule's solid-state behavior.
• The identified intermolecular interactions highlight the importance of hydrogen bonding in the self-assembly of such organic compounds.
• This structural data serves as a basis for further studies on the compound's chemical and physical properties.