3-methylbutyl 2-[3-oxidanylidene-1-[(3-propoxyphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate

Systemtic Name: 3-methylbutyl 2-[3-oxidanylidene-1-[(3-propoxyphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate Openeye Name: isopentyl 2-[3-oxo-1-[(3-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[[[oxo-(3-propoxyphenyl)methyl]amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-[3-oxo-1-[(3-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-[(3-propoxybenzoyl)thiocarbamoyl]piperazin-2-yl]acetic acid isoamyl ester Formula: C22H31N3O5S MolecularWeight: 449.56364

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C

Isomeric SMILES

CCCOC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C

InChI

InChI=1S/C22H31N3O5S/c1-4-11-29-17-7-5-6-16(13-17)20(27)24-22(31)25-10-9-23-21(28)18(25)14-19(26)30-12-8-15(2)3/h5-7,13,15,18H,4,8-12,14H2,1-3H3,(H,23,28)(H,24,27,31)