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

Systemtic Name: phenethyl 2-[1-[(4-butoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: phenethyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(4-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid phenethyl ester IUPAC Name: phenethyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(4-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=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

InChI

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