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

Systemtic Name: ethyl 2-[(4-methylpiperazin-4-ium-1-yl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(4-methylpiperazin-4-ium-1-yl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(4-methyl-1-piperazin-4-iumyl)amino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(4-methylpiperazin-4-ium-1-yl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-methylpiperazin-4-ium-1-yl)thiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C20H27N4O2S2+ MolecularWeight: 419.58398

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NN3CC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NN3CC[NH+](CC3)C

InChI

InChI=1S/C20H26N4O2S2/c1-3-26-19(25)17-14-16(13-15-7-5-4-6-8-15)28-18(17)21-20(27)22-24-11-9-23(2)10-12-24/h4-8,14H,3,9-13H2,1-2H3,(H2,21,22,27)/p+1