methyl 2-(heptan-2-ylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-(heptan-2-ylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-(1-methylhexylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 2-[[(heptan-2-ylamino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-benzyl-2-(1-methylhexylthiocarbamoylamino)thiophene-3-carboxylic acid methyl ester Formula: C21H28N2O2S2 MolecularWeight: 404.58922

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O2S2/c1-4-5-7-10-15(2)22-21(26)23-19-18(20(24)25-3)14-17(27-19)13-16-11-8-6-9-12-16/h6,8-9,11-12,14-15H,4-5,7,10,13H2,1-3H3,(H2,22,23,26)