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

Systemtic Name: ethyl 4-[2,2-dimethylpropanoylcarbamothioyl(pyridin-3-ylmethyl)amino]benzoate Openeye Name: ethyl 4-[2,2-dimethylpropanoylcarbamothioyl(3-pyridylmethyl)amino]benzoate CAS Name: 4-[[[(2,2-dimethyl-1-oxopropyl)amino]-sulfanylidenemethyl]-(3-pyridinylmethyl)amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2,2-dimethylpropanoylcarbamothioyl(pyridin-3-ylmethyl)amino]benzoate Traditional Name: 4-[pivaloylthiocarbamoyl(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)C(C)(C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S/c1-5-27-18(25)16-8-10-17(11-9-16)24(14-15-7-6-12-22-13-15)20(28)23-19(26)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,26,28)