methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylcarbamothioylamino)benzoate Openeye Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylcarbamothioylamino)benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-[[(1-oxopentylamino)-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylcarbamothioylamino)benzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-(valerylthiocarbamoylamino)benzoic acid methyl ester Formula: C19H29N4O3S+ MolecularWeight: 393.52356

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)C

Isomeric SMILES

CCCCC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)C

InChI

InChI=1S/C19H28N4O3S/c1-4-5-6-17(24)21-19(27)20-15-13-14(18(25)26-3)7-8-16(15)23-11-9-22(2)10-12-23/h7-8,13H,4-6,9-12H2,1-3H3,(H2,20,21,24,27)/p+1