Single crystals of [(C5H9NO2)(CH4N2S)]·H2O, l-proline thiourea monohydrate (LPTU), were grown by slow evaporation technique at room temperature. LPTU crystallizes in the zwitter ionic form with carboxyl group deprotonated and amino group protonated. An X-ray structure analysis yielded space group P212121, a = 5.769 (3) Å, b = 10.074 (4) Å, c = 17.438 (9) Å, z = 4 and ρ = 1.372 mg/m3 at 293 K. Neighbouring cations and anions are connected by hydrogen bonds to each other and also to water molecule. The dihedral angle between thiourea and water molecule is 86.76°. The pyrrolidine ring adopts a twisted conformation. The second harmonic generation test and the thermal stability of the crystal were investigated.
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