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

Systemtic Name: ethyl 1-[(5-bromanyl-2-propoxy-phenyl)carbonylcarbamothioyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(5-bromo-2-propoxy-benzoyl)carbamothioyl]piperidine-4-carboxylate CAS Name: 1-[[[(5-bromo-2-propoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(5-bromo-2-propoxybenzoyl)carbamothioyl]piperidine-4-carboxylate Traditional Name: 1-[(5-bromo-2-propoxy-benzoyl)thiocarbamoyl]isonipecotic acid ethyl ester Formula: C19H25BrN2O4S MolecularWeight: 457.3818

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCC(CC2)C(=O)OCC

Isomeric SMILES

CCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCC(CC2)C(=O)OCC

InChI

InChI=1S/C19H25BrN2O4S/c1-3-11-26-16-6-5-14(20)12-15(16)17(23)21-19(27)22-9-7-13(8-10-22)18(24)25-4-2/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,21,23,27)