methyl 2-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]-4,5-dimethyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]-4,5-dimethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]-4,5-dimethyl-thiophene-3-carboxylate CAS Name: 2-[[[4-[(3-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate Traditional Name: 2-[(4-m-anisylpiperazin-4-ium-1-carbothioyl)amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester Formula: C21H28N3O3S2+ MolecularWeight: 434.59532

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)OC)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)OC)C

InChI

InChI=1S/C21H27N3O3S2/c1-14-15(2)29-19(18(14)20(25)27-4)22-21(28)24-10-8-23(9-11-24)13-16-6-5-7-17(12-16)26-3/h5-7,12H,8-11,13H2,1-4H3,(H,22,28)/p+1