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

Systemtic Name: butyl 2-[1-[(3-butoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: butyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid butyl ester IUPAC Name: butyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-butoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid butyl ester Formula: C22H31N3O5S MolecularWeight: 449.56364

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O5S/c1-3-5-12-29-17-9-7-8-16(14-17)20(27)24-22(31)25-11-10-23-21(28)18(25)15-19(26)30-13-6-4-2/h7-9,14,18H,3-6,10-13,15H2,1-2H3,(H,23,28)(H,24,27,31)