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

Systemtic Name: ethyl 4-[3-methylbutanoylcarbamothioyl(pyridin-3-ylmethyl)amino]benzoate Openeye Name: ethyl 4-[3-methylbutanoylcarbamothioyl(3-pyridylmethyl)amino]benzoate CAS Name: 4-[[[(3-methyl-1-oxobutyl)amino]-sulfanylidenemethyl]-(3-pyridinylmethyl)amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-methylbutanoylcarbamothioyl(pyridin-3-ylmethyl)amino]benzoate Traditional Name: 4-[isovalerylthiocarbamoyl(3-pyridylmethyl)amino]benzoic acid ethyl ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S/c1-4-27-20(26)17-7-9-18(10-8-17)24(14-16-6-5-11-22-13-16)21(28)23-19(25)12-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,23,25,28)