methyl 6-methyl-2-(4-phenylbutylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 6-methyl-2-(4-phenylbutylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 6-methyl-2-(4-phenylbutylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 6-methyl-2-[[(4-phenylbutylamino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 6-methyl-2-(4-phenylbutylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 6-methyl-2-(4-phenylbutylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H28N2O2S2 MolecularWeight: 416.59992

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCCCC3=CC=CC=C3

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCCCC3=CC=CC=C3

InChI

InChI=1S/C22H28N2O2S2/c1-15-11-12-17-18(14-15)28-20(19(17)21(25)26-2)24-22(27)23-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,23,24,27)