methyl 2-(4-phenylbutylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: methyl 2-(4-phenylbutylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-(4-phenylbutylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(4-phenylbutylamino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(4-phenylbutylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-(4-phenylbutylthiocarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C22H28N2O2S2 MolecularWeight: 416.59992

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NCCCCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NCCCCC3=CC=CC=C3

InChI

InChI=1S/C22H28N2O2S2/c1-26-21(25)19-17-13-6-3-7-14-18(17)28-20(19)24-22(27)23-15-9-8-12-16-10-4-2-5-11-16/h2,4-5,10-11H,3,6-9,12-15H2,1H3,(H2,23,24,27)