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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=C(C=C2)OCC)Br

Isomeric SMILES

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=C(C=C2)OCC)Br

InChI

InChI=1S/C21H28BrN3O5S/c1-3-5-6-11-30-18(26)13-16-20(28)23-9-10-25(16)21(31)24-19(27)14-7-8-17(29-4-2)15(22)12-14/h7-8,12,16H,3-6,9-11,13H2,1-2H3,(H,23,28)(H,24,27,31)