ethyl 3-[(3-bromanyl-4-hexoxy-phenyl)carbonylcarbamothioyl-(phenylmethyl)amino]propanoate

Systemtic Name: ethyl 3-[(3-bromanyl-4-hexoxy-phenyl)carbonylcarbamothioyl-(phenylmethyl)amino]propanoate Openeye Name: ethyl 3-[benzyl-[(3-bromo-4-hexoxy-benzoyl)carbamothioyl]amino]propanoate CAS Name: 3-[[[[(3-bromo-4-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-(phenylmethyl)amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[benzyl-[(3-bromo-4-hexoxybenzoyl)carbamothioyl]amino]propanoate Traditional Name: 3-[benzyl-[(3-bromo-4-hexoxy-benzoyl)thiocarbamoyl]amino]propionic acid ethyl ester Formula: C26H33BrN2O4S MolecularWeight: 549.52022

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC(=O)OCC)CC2=CC=CC=C2)Br

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC(=O)OCC)CC2=CC=CC=C2)Br

InChI

InChI=1S/C26H33BrN2O4S/c1-3-5-6-10-17-33-23-14-13-21(18-22(23)27)25(31)28-26(34)29(16-15-24(30)32-4-2)19-20-11-8-7-9-12-20/h7-9,11-14,18H,3-6,10,15-17,19H2,1-2H3,(H,28,31,34)