butyl 2-[1-[(3-bromanyl-4-propoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: butyl 2-[1-[(3-bromanyl-4-propoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: butyl 2-[1-[(3-bromo-4-propoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-propoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid butyl ester IUPAC Name: butyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-propoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid butyl ester Formula: C21H28BrN3O5S MolecularWeight: 514.43312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=C(C=C2)OCCC)Br

Isomeric SMILES

CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=C(C=C2)OCCC)Br

InChI

InChI=1S/C21H28BrN3O5S/c1-3-5-11-30-18(26)13-16-20(28)23-8-9-25(16)21(31)24-19(27)14-6-7-17(15(22)12-14)29-10-4-2/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H,23,28)(H,24,27,31)