4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]-N-phenethyl-piperazine-1-carbothioamide

Systemtic Name: 4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]-N-phenethyl-piperazine-1-carbothioamide Openeye Name: 4-(7-benzyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)-N-phenethyl-piperazine-1-carbothioamide CAS Name: 4-[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]-N-phenethyl-1-piperazinecarbothioamide IUPAC Name: 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-phenethylpiperazine-1-carbothioamide Traditional Name: 4-(7-benzyl-2,6-diketo-1,3-dimethyl-purin-8-yl)-N-phenethyl-piperazine-1-carbothioamide Formula: C27H31N7O2S MolecularWeight: 517.64574

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C(=S)NCCC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C(=S)NCCC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C27H31N7O2S/c1-30-23-22(24(35)31(2)27(30)36)34(19-21-11-7-4-8-12-21)25(29-23)32-15-17-33(18-16-32)26(37)28-14-13-20-9-5-3-6-10-20/h3-12H,13-19H2,1-2H3,(H,28,37)