ethyl 4-[hexanoylcarbamothioyl(pyridin-3-ylmethyl)amino]benzoate

Systemtic Name: ethyl 4-[hexanoylcarbamothioyl(pyridin-3-ylmethyl)amino]benzoate Openeye Name: ethyl 4-[hexanoylcarbamothioyl(3-pyridylmethyl)amino]benzoate CAS Name: 4-[[(1-oxohexylamino)-sulfanylidenemethyl]-(3-pyridinylmethyl)amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[hexanoylcarbamothioyl(pyridin-3-ylmethyl)amino]benzoate Traditional Name: 4-[caproylthiocarbamoyl(3-pyridylmethyl)amino]benzoic acid ethyl ester Formula: C22H27N3O3S MolecularWeight: 413.53308

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC(=S)N(CC1=CN=CC=C1)C2=CC=C(C=C2)C(=O)OCC

Isomeric SMILES

CCCCCC(=O)NC(=S)N(CC1=CN=CC=C1)C2=CC=C(C=C2)C(=O)OCC

InChI

InChI=1S/C22H27N3O3S/c1-3-5-6-9-20(26)24-22(29)25(16-17-8-7-14-23-15-17)19-12-10-18(11-13-19)21(27)28-4-2/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,24,26,29)