1,3-Di-n-butyl-thio-urea

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding molecular interactions is key in materials science.
• Hydrogen bonding plays a crucial role in crystal engineering.
• The arrangement of functional groups dictates supramolecular assembly.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(9)H(20)N(2)S.
• To analyze the intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.
• To describe the resulting supramolecular architecture and its properties.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding networks (N-H⋯S=C) was performed.
• The spatial arrangement of n-butyl groups and their influence on the crystal packing were examined.

Main Results:

• The crystal structure of C(9)H(20)N(2)S was determined, showing n-butyl groups in syn and anti conformations relative to the C=S bond.
• Two molecules form a centrosymmetric dimer via N-H⋯S=C hydrogen bonds.
• Dimers are further linked by N-H⋯S=C hydrogen bonds into layers with hydrophilic interiors and hydrophobic exteriors, forming a 3D structure through butyl group interdigitation.

Conclusions:

• The study successfully characterized the crystal structure and supramolecular assembly of C(9)H(20)N(2)S.
• The hydrogen bonding pattern dictates the formation of layered structures with segregated hydrophilic and hydrophobic regions.
• The interpenetration of butyl groups stabilizes the overall three-dimensional crystal architecture.