3-phenylpropyl 2-[1-[[4-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[1-[[4-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-[(4-isopentyloxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[[4-(3-methylbutoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(4-isoamoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C28H35N3O5S MolecularWeight: 525.6596

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CC(C)CCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C28H35N3O5S/c1-20(2)14-18-35-23-12-10-22(11-13-23)26(33)30-28(37)31-16-15-29-27(34)24(31)19-25(32)36-17-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13,20,24H,6,9,14-19H2,1-2H3,(H,29,34)(H,30,33,37)