methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]ethanoate

Systemtic Name: methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]ethanoate Openeye Name: methyl 2-[4-(3-pyridylmethylcarbamothioylamino)phenyl]acetate CAS Name: 2-[4-[[(3-pyridinylmethylamino)-sulfanylidenemethyl]amino]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate Traditional Name: 2-[4-(3-pyridylmethylthiocarbamoylamino)phenyl]acetic acid methyl ester Formula: C16H17N3O2S MolecularWeight: 315.39008

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC=C(C=C1)NC(=S)NCC2=CN=CC=C2

Isomeric SMILES

COC(=O)CC1=CC=C(C=C1)NC(=S)NCC2=CN=CC=C2

InChI

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