ethyl 4-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propylcarbamothioylamino]benzoate CAS Name: 4-[[[3-[4-(4-fluorophenyl)-1-piperazin-1-iumyl]propylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propylcarbamothioylamino]benzoate Traditional Name: 4-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propylthiocarbamoylamino]benzoic acid ethyl ester Formula: C23H30FN4O2S+ MolecularWeight: 445.573303

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCCC[NH+]2CCN(CC2)C3=CC=C(C=C3)F

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCCC[NH+]2CCN(CC2)C3=CC=C(C=C3)F

InChI

InChI=1S/C23H29FN4O2S/c1-2-30-22(29)18-4-8-20(9-5-18)26-23(31)25-12-3-13-27-14-16-28(17-15-27)21-10-6-19(24)7-11-21/h4-11H,2-3,12-17H2,1H3,(H2,25,26,31)/p+1