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

Systemtic Name: methyl 3-(butanoylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate hydrochloride Openeye Name: methyl 3-(butanoylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate hydrochloride CAS Name: 4-(4-methyl-1-piperazinyl)-3-[[(1-oxobutylamino)-sulfanylidenemethyl]amino]benzoic acid methyl ester hydrochloride IUPAC Name: methyl 3-(butanoylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate hydrochloride Traditional Name: 3-(butyrylthiocarbamoylamino)-4-(4-methylpiperazino)benzoic acid methyl ester hydrochloride Formula: C18H27ClN4O3S MolecularWeight: 414.94998

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CCN(CC2)C.Cl

Isomeric SMILES

CCCC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CCN(CC2)C.Cl

InChI

InChI=1S/C18H26N4O3S.ClH/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);1H