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

Systemtic Name: methyl 3-(butanoylcarbamothioylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-(butanoylcarbamothioylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-[[(1-oxobutylamino)-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-(butanoylcarbamothioylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-(butyrylthiocarbamoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C18H27N4O3S+ MolecularWeight: 379.49698

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H26N4O3S/c1-4-5-16(23)20-18(26)19-14-12-13(17(24)25-3)6-7-15(14)22-10-8-21(2)9-11-22/h6-7,12H,4-5,8-11H2,1-3H3,(H2,19,20,23,26)/p+1