ethyl 4-[[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[[6-(4-methylpiperazin-1-yl)-3-pyridyl]methylcarbamothioylamino]benzoate CAS Name: 4-[[[[6-(4-methyl-1-piperazinyl)-3-pyridinyl]methylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methylcarbamothioylamino]benzoate Traditional Name: 4-[[6-(4-methylpiperazino)-3-pyridyl]methylthiocarbamoylamino]benzoic acid ethyl ester Formula: C21H27N5O2S MolecularWeight: 413.53638

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2=CN=C(C=C2)N3CCN(CC3)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2=CN=C(C=C2)N3CCN(CC3)C

InChI

InChI=1S/C21H27N5O2S/c1-3-28-20(27)17-5-7-18(8-6-17)24-21(29)23-15-16-4-9-19(22-14-16)26-12-10-25(2)11-13-26/h4-9,14H,3,10-13,15H2,1-2H3,(H2,23,24,29)