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

Systemtic Name: ethyl 4-[pentanoylcarbamothioyl(pyridin-4-ylmethyl)amino]benzoate Openeye Name: ethyl 4-[pentanoylcarbamothioyl(4-pyridylmethyl)amino]benzoate CAS Name: 4-[[(1-oxopentylamino)-sulfanylidenemethyl]-(pyridin-4-ylmethyl)amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[pentanoylcarbamothioyl(pyridin-4-ylmethyl)amino]benzoate Traditional Name: 4-[4-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=CC=NC=C1)C2=CC=C(C=C2)C(=O)OCC

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S/c1-3-5-6-19(25)23-21(28)24(15-16-11-13-22-14-12-16)18-9-7-17(8-10-18)20(26)27-4-2/h7-14H,3-6,15H2,1-2H3,(H,23,25,28)