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

Systemtic Name: 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]-N-methyl-piperazine-1-carbothioamide Openeye Name: 4-[1,3-dimethyl-7-(m-tolylmethyl)-2,6-dioxo-purin-8-yl]-N-methyl-piperazine-1-carbothioamide CAS Name: 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-8-purinyl]-N-methyl-1-piperazinecarbothioamide IUPAC Name: 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]-N-methylpiperazine-1-carbothioamide Traditional Name: 4-[2,6-diketo-1,3-dimethyl-7-(3-methylbenzyl)purin-8-yl]-N-methyl-piperazine-1-carbothioamide Formula: C21H27N7O2S MolecularWeight: 441.54978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)C(=S)NC)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)C(=S)NC)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H27N7O2S/c1-14-6-5-7-15(12-14)13-28-16-17(24(3)21(30)25(4)18(16)29)23-19(28)26-8-10-27(11-9-26)20(31)22-2/h5-7,12H,8-11,13H2,1-4H3,(H,22,31)