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

Systemtic Name: 4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]-N-ethyl-piperazine-1-carbothioamide Openeye Name: 4-(7-benzyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)-N-ethyl-piperazine-1-carbothioamide CAS Name: 4-[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]-N-ethyl-1-piperazinecarbothioamide IUPAC Name: 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-ethylpiperazine-1-carbothioamide Traditional Name: 4-(7-benzyl-2,6-diketo-1,3-dimethyl-purin-8-yl)-N-ethyl-piperazine-1-carbothioamide Formula: C21H27N7O2S MolecularWeight: 441.54978

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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