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

Systemtic Name: ethyl 2-(heptan-2-ylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-(1-methylhexylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 2-[[(heptan-2-ylamino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-benzyl-2-(1-methylhexylthiocarbamoylamino)thiophene-3-carboxylic acid ethyl ester Formula: C22H30N2O2S2 MolecularWeight: 418.6158

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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)OCC

Isomeric SMILES

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

InChI

InChI=1S/C22H30N2O2S2/c1-4-6-8-11-16(3)23-22(27)24-20-19(21(25)26-5-2)15-18(28-20)14-17-12-9-7-10-13-17/h7,9-10,12-13,15-16H,4-6,8,11,14H2,1-3H3,(H2,23,24,27)