ethyl 2-[(2S)-1-[(4-butoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: ethyl 2-[(2S)-1-[(4-butoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: ethyl 2-[(2S)-1-[(4-butoxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[(2S)-1-[[[(4-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[(2S)-1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[(2S)-1-[(4-butoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid ethyl ester Formula: C20H27N3O5S MolecularWeight: 421.51048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OCC

InChI

InChI=1S/C20H27N3O5S/c1-3-5-12-28-15-8-6-14(7-9-15)18(25)22-20(29)23-11-10-21-19(26)16(23)13-17(24)27-4-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,26)(H,22,25,29)/t16-/m0/s1