ethyl 1-[(5-bromanyl-2-hexoxy-phenyl)carbonylcarbamothioyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[(5-bromanyl-2-hexoxy-phenyl)carbonylcarbamothioyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(5-bromo-2-hexoxy-benzoyl)carbamothioyl]piperidine-4-carboxylate CAS Name: 1-[[[(5-bromo-2-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(5-bromo-2-hexoxybenzoyl)carbamothioyl]piperidine-4-carboxylate Traditional Name: 1-[(5-bromo-2-hexoxy-benzoyl)thiocarbamoyl]isonipecotic acid ethyl ester Formula: C22H31BrN2O4S MolecularWeight: 499.46154

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCC(CC2)C(=O)OCC

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCC(CC2)C(=O)OCC

InChI

InChI=1S/C22H31BrN2O4S/c1-3-5-6-7-14-29-19-9-8-17(23)15-18(19)20(26)24-22(30)25-12-10-16(11-13-25)21(27)28-4-2/h8-9,15-16H,3-7,10-14H2,1-2H3,(H,24,26,30)