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

Systemtic Name: 4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]-N-methyl-piperazine-1-carbothioamide Openeye Name: 4-(7-benzyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)-N-methyl-piperazine-1-carbothioamide CAS Name: 4-[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]-N-methyl-1-piperazinecarbothioamide IUPAC Name: 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-methylpiperazine-1-carbothioamide Traditional Name: 4-(7-benzyl-2,6-diketo-1,3-dimethyl-purin-8-yl)-N-methyl-piperazine-1-carbothioamide Formula: C20H25N7O2S MolecularWeight: 427.5232

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)N1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CNC(=S)N1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H25N7O2S/c1-21-19(30)26-11-9-25(10-12-26)18-22-16-15(17(28)24(3)20(29)23(16)2)27(18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,21,30)