methyl 4-(2-pyridin-3-ylethylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-(2-pyridin-3-ylethylcarbamothioylamino)benzoate Openeye Name: methyl 4-[2-(3-pyridyl)ethylcarbamothioylamino]benzoate CAS Name: 4-[[[2-(3-pyridinyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(2-pyridin-3-ylethylcarbamothioylamino)benzoate Traditional Name: 4-[2-(3-pyridyl)ethylthiocarbamoylamino]benzoic acid methyl ester Formula: C16H17N3O2S MolecularWeight: 315.39008

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)NCCC2=CN=CC=C2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)NCCC2=CN=CC=C2

InChI

InChI=1S/C16H17N3O2S/c1-21-15(20)13-4-6-14(7-5-13)19-16(22)18-10-8-12-3-2-9-17-11-12/h2-7,9,11H,8,10H2,1H3,(H2,18,19,22)