phenethyl 2-[1-[(2-butoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: phenethyl 2-[1-[(2-butoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: phenethyl 2-[1-[(2-butoxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(2-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid phenethyl ester IUPAC Name: phenethyl 2-[1-[(2-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(2-butoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid phenethyl ester Formula: C26H31N3O5S MolecularWeight: 497.60644

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC=C1C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CCCCOC1=CC=CC=C1C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C26H31N3O5S/c1-2-3-16-33-22-12-8-7-11-20(22)24(31)28-26(35)29-15-14-27-25(32)21(29)18-23(30)34-17-13-19-9-5-4-6-10-19/h4-12,21H,2-3,13-18H2,1H3,(H,27,32)(H,28,31,35)