[7-[2-(4-chlorophenyl)sulfanylethyl]-6-(methylamino)purin-2-yl] N-methylcarbamodithioate

Systemtic Name: [7-[2-(4-chlorophenyl)sulfanylethyl]-6-(methylamino)purin-2-yl] N-methylcarbamodithioate Openeye Name: [7-[2-(4-chlorophenyl)sulfanylethyl]-6-(methylamino)purin-2-yl] N-methylcarbamodithioate CAS Name: N-methylcarbamodithioic acid [7-[2-[(4-chlorophenyl)thio]ethyl]-6-(methylamino)-2-purinyl] ester IUPAC Name: [7-[2-(4-chlorophenyl)sulfanylethyl]-6-(methylamino)purin-2-yl] N-methylcarbamodithioate Traditional Name: N-methylcarbamodithioic acid [7-[2-[(4-chlorophenyl)thio]ethyl]-6-(methylamino)purin-2-yl] ester Formula: C16H17ClN6S3 MolecularWeight: 424.99438

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC(=NC2=C1N(C=N2)CCSC3=CC=C(C=C3)Cl)SC(=S)NC

Isomeric SMILES

CNC1=NC(=NC2=C1N(C=N2)CCSC3=CC=C(C=C3)Cl)SC(=S)NC

InChI

InChI=1S/C16H17ClN6S3/c1-18-13-12-14(22-15(21-13)26-16(24)19-2)20-9-23(12)7-8-25-11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,18,21,22)