ethyl 4-[(4-pyridin-4-ylcarbonylpiperazin-1-yl)carbothioylamino]benzoate

Systemtic Name: ethyl 4-[(4-pyridin-4-ylcarbonylpiperazin-1-yl)carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-(pyridine-4-carbonyl)piperazine-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[oxo(pyridin-4-yl)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(pyridine-4-carbonyl)piperazine-1-carbothioyl]amino]benzoate Traditional Name: 4-[(4-isonicotinoylpiperazine-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C20H22N4O3S MolecularWeight: 398.47868

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C(=O)C3=CC=NC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C(=O)C3=CC=NC=C3

InChI

InChI=1S/C20H22N4O3S/c1-2-27-19(26)16-3-5-17(6-4-16)22-20(28)24-13-11-23(12-14-24)18(25)15-7-9-21-10-8-15/h3-10H,2,11-14H2,1H3,(H,22,28)