ethyl 2-[(2-methylsulfanylphenyl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(2-methylsulfanylphenyl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[2-(methylthio)anilino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[2-(methylthio)phenyl]thiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C22H22N2O2S3 MolecularWeight: 442.61728

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=CC=C3SC

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=CC=C3SC

InChI

InChI=1S/C22H22N2O2S3/c1-3-26-21(25)17-14-16(13-15-9-5-4-6-10-15)29-20(17)24-22(27)23-18-11-7-8-12-19(18)28-2/h4-12,14H,3,13H2,1-2H3,(H2,23,24,27)