methyl 5-methyl-2-[(4-phenethylpiperazin-4-ium-1-yl)carbothioylamino]thiophene-3-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)NC(=S)N2CC[NH+](CC2)CCC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CC(=C(S1)NC(=S)N2CC[NH+](CC2)CCC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C20H25N3O2S2/c1-15-14-17(19(24)25-2)18(27-15)21-20(26)23-12-10-22(11-13-23)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,21,26)/p+1