5-(4-Phenoxy-phen-yl)-1,3,4-thia-diazol-2-amine

Area of Science:

• Organic Chemistry
• Crystallography
• Chemical Synthesis

Background:

• Understanding the structure-property relationships of novel organic compounds is crucial in medicinal chemistry and materials science.
• Thio-semicarbazide derivatives are known for their diverse biological activities and coordination properties.

Purpose of the Study:

• To synthesize and characterize a new organic compound with the molecular formula C(14)H(11)N(3)OS.
• To elucidate the crystal structure and intermolecular interactions of the synthesized compound.

Main Methods:

• Chemical synthesis involving the reaction of phenoxy-benzoic acid and thio-semicarbazide.
• Single-crystal X-ray diffraction analysis to determine the molecular and crystal structure.

Main Results:

• Successful synthesis of the target compound C(14)H(11)N(3)OS.
• Determination of dihedral angles between the thia-diazole, benzene, and phenyl rings (0.99°, 86.53°, and 87.17°).
• Identification of intramolecular C-H⋯S contacts and intermolecular N-H⋯N hydrogen bonds in the crystal lattice.

Conclusions:

• The synthesized compound exhibits a specific three-dimensional structure with defined angular relationships between its aromatic rings.
• Intermolecular hydrogen bonding plays a significant role in the crystal packing of the molecule.
• The structural findings provide a foundation for further investigations into the compound's potential applications.