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

Systemtic Name: ethyl 2-[(4-ethylpiperazin-4-ium-1-yl)carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(4-ethylpiperazin-4-ium-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 2-[[(4-ethyl-1-piperazin-4-iumyl)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(4-ethylpiperazin-4-ium-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-ethylpiperazin-4-ium-1-carbothioyl)amino]thiophene-3-carboxylic acid ethyl ester Formula: C21H28N3O2S2+ MolecularWeight: 418.59592

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CC[NH+]1CCN(CC1)C(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C21H27N3O2S2/c1-3-23-10-12-24(13-11-23)21(27)22-19-18(20(25)26-4-2)15-17(28-19)14-16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3,(H,22,27)/p+1