methyl 2-(octylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-(octylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-(octylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(octylamino)-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(octylcarbamothioylamino)-5-phenylthiophene-3-carboxylate Traditional Name: 2-(octylthiocarbamoylamino)-5-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C21H28N2O2S2 MolecularWeight: 404.58922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCNC(=S)NC1=C(C=C(S1)C2=CC=CC=C2)C(=O)OC

Isomeric SMILES

CCCCCCCCNC(=S)NC1=C(C=C(S1)C2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C21H28N2O2S2/c1-3-4-5-6-7-11-14-22-21(26)23-19-17(20(24)25-2)15-18(27-19)16-12-9-8-10-13-16/h8-10,12-13,15H,3-7,11,14H2,1-2H3,(H2,22,23,26)