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

Systemtic Name: 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]-N-ethyl-piperazine-1-carbothioamide Openeye Name: 4-[1,3-dimethyl-7-(m-tolylmethyl)-2,6-dioxo-purin-8-yl]-N-ethyl-piperazine-1-carbothioamide CAS Name: 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-8-purinyl]-N-ethyl-1-piperazinecarbothioamide IUPAC Name: 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]-N-ethylpiperazine-1-carbothioamide Traditional Name: 4-[2,6-diketo-1,3-dimethyl-7-(3-methylbenzyl)purin-8-yl]-N-ethyl-piperazine-1-carbothioamide Formula: C22H29N7O2S MolecularWeight: 455.57636

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N7O2S/c1-5-23-21(32)28-11-9-27(10-12-28)20-24-18-17(19(30)26(4)22(31)25(18)3)29(20)14-16-8-6-7-15(2)13-16/h6-8,13H,5,9-12,14H2,1-4H3,(H,23,32)