ethyl 1-[[5-bromanyl-2-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[[5-bromanyl-2-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(5-bromo-2-isopentyloxy-benzoyl)carbamothioyl]piperidine-4-carboxylate CAS Name: 1-[[[[5-bromo-2-(3-methylbutoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate Traditional Name: 1-[(5-bromo-2-isoamoxy-benzoyl)thiocarbamoyl]isonipecotic acid ethyl ester Formula: C21H29BrN2O4S MolecularWeight: 485.43496

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C(=S)NC(=O)C2=C(C=CC(=C2)Br)OCCC(C)C

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C(=S)NC(=O)C2=C(C=CC(=C2)Br)OCCC(C)C

InChI

InChI=1S/C21H29BrN2O4S/c1-4-27-20(26)15-7-10-24(11-8-15)21(29)23-19(25)17-13-16(22)5-6-18(17)28-12-9-14(2)3/h5-6,13-15H,4,7-12H2,1-3H3,(H,23,25,29)