ethyl 1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(3-bromo-4-butoxy-benzoyl)carbamothioyl]piperidine-4-carboxylate CAS Name: 1-[[[(3-bromo-4-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate Traditional Name: 1-[(3-bromo-4-butoxy-benzoyl)thiocarbamoyl]isonipecotic acid ethyl ester Formula: C20H27BrN2O4S MolecularWeight: 471.40838

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCC(CC2)C(=O)OCC)Br

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCC(CC2)C(=O)OCC)Br

InChI

InChI=1S/C20H27BrN2O4S/c1-3-5-12-27-17-7-6-15(13-16(17)21)18(24)22-20(28)23-10-8-14(9-11-23)19(25)26-4-2/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,22,24,28)