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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC(=S)N(CC1=CN=CC=C1)C2=CC=C(C=C2)C(=O)OCC

Isomeric SMILES

CCCCC(=O)NC(=S)N(CC1=CN=CC=C1)C2=CC=C(C=C2)C(=O)OCC

InChI

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