ethyl 4-[[pyridin-2-ylmethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate

Systemtic Name: ethyl 4-[[pyridin-2-ylmethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate Openeye Name: ethyl 4-[[2-pyridylmethyl(3-pyridylmethyl)carbamothioyl]amino]benzoate CAS Name: 4-[[[2-pyridinylmethyl(3-pyridinylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[pyridin-2-ylmethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate Traditional Name: 4-[[2-pyridylmethyl(3-pyridylmethyl)thiocarbamoyl]amino]benzoic acid ethyl ester Formula: C22H22N4O2S MolecularWeight: 406.50068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CC2=CN=CC=C2)CC3=CC=CC=N3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CC2=CN=CC=C2)CC3=CC=CC=N3

InChI

InChI=1S/C22H22N4O2S/c1-2-28-21(27)18-8-10-19(11-9-18)25-22(29)26(15-17-6-5-12-23-14-17)16-20-7-3-4-13-24-20/h3-14H,2,15-16H2,1H3,(H,25,29)