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The crystal and molecular structure of the title compound has been established by means of the X-ray diffraction method on a single crystal using Mo K α   radiation. The crystals are monoclinic, space group  P 2 1 / a  with  a  = 8.745(2),  b  = 13.230(8),  c  = 11.729(2) Å,  β  = 94.06(2)°. The structure was solved by the heavy-atom method, and refined by full-matrix least squares to a final  R  value of 0.035 with 1787 ‘observed’ reflections. The five- and six-membered ring are planar and inclined to one another at 0.9°. In the five-membered ring the average C – S bond distance is 1.75 Å and the C – S – C angle is 87.9°.

Crystal and molecular structure of an isostere of purine ring system: 7-benzylamino-2-methylmercaptothiazolo [5,4-d] pyrimidine