ethyl 2-[(4-methylpiperazin-4-ium-1-yl)carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-methylpiperazin-4-ium-1-yl)carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 2-[[(4-methyl-1-piperazin-4-iumyl)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]thiophene-3-carboxylic acid ethyl ester Formula: C20H26N3O2S2+ MolecularWeight: 404.56934

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CC[NH+](CC3)C

InChI

InChI=1S/C20H25N3O2S2/c1-3-25-19(24)17-14-16(13-15-7-5-4-6-8-15)27-18(17)21-20(26)23-11-9-22(2)10-12-23/h4-8,14H,3,9-13H2,1-2H3,(H,21,26)/p+1