Date Published: August 01, 2012
Publisher: International Union of Crystallography
Author(s): Mallikarjun B. Kalashetti, Nikhath Fathima, Ashraf Y. Khan, Noor Shahina Begum, I. M. Khazi.
In the title compound, C12H16N4S, the fused benzothiophene and the pyrimidine rings are coplanar [dihedral angle = 1.61 (6)°]. Three C atoms of the cyclohexene ring (at positions 3, 6 and 7) are disordered over two sites with an occupancy ratio of 0.702 (8):0.298 (8). The cyclohexene ring in both the major and minor components adopts a half-chair conformation. The crystal structure is stabilized by N—H⋯N and C—H⋯N interactions, resulting in the formation of inversion dimers with R22(10) and R22(12) graph-set motifs.
For the biological activity of thiophenes, benzothiophenes and pyrimidines, see: Pathak et al. (1991 ▶); Shishoo & Jain (1992 ▶). For a related crystal structure, see: Panchamukhi et al. (2011 ▶). For graph-set notations, see: Bernstein et al. (1995 ▶).