methyl 5-(phenylmethyl)-2-(undecylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: methyl 5-(phenylmethyl)-2-(undecylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 5-(phenylmethyl)-2-[[sulfanylidene-(undecylamino)methyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-benzyl-2-(undecylthiocarbamoylamino)thiophene-3-carboxylic acid methyl ester Formula: C25H36N2O2S2 MolecularWeight: 460.69554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCNC(=S)NC1=C(C=C(S1)CC2=CC=CC=C2)C(=O)OC

Isomeric SMILES

CCCCCCCCCCCNC(=S)NC1=C(C=C(S1)CC2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C25H36N2O2S2/c1-3-4-5-6-7-8-9-10-14-17-26-25(30)27-23-22(24(28)29-2)19-21(31-23)18-20-15-12-11-13-16-20/h11-13,15-16,19H,3-10,14,17-18H2,1-2H3,(H2,26,27,30)