methyl 3-[[2-[2-(3-methylbutoxy)-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-yl]carbothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[2-[2-(3-methylbutoxy)-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-yl]carbothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[2-(2-isopentyloxy-2-oxo-ethyl)-3-oxo-piperazine-1-carbothioyl]carbamoyl]benzoate CAS Name: 3-[[[[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxo-1-piperazinyl]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate Traditional Name: 3-[[2-(2-isoamoxy-2-keto-ethyl)-3-keto-piperazine-1-carbothioyl]carbamoyl]benzoic acid methyl ester Formula: C21H27N3O6S MolecularWeight: 449.52058

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

Isomeric SMILES

CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

InChI

InChI=1S/C21H27N3O6S/c1-13(2)7-10-30-17(25)12-16-19(27)22-8-9-24(16)21(31)23-18(26)14-5-4-6-15(11-14)20(28)29-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,22,27)(H,23,26,31)