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

Systemtic Name: methyl 2-(4-phenylbutylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(4-phenylbutylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(4-phenylbutylamino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(4-phenylbutylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(4-phenylbutylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H26N2O2S2 MolecularWeight: 402.57334

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCCCCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCCCCC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O2S2/c1-25-20(24)18-16-12-5-6-13-17(16)27-19(18)23-21(26)22-14-8-7-11-15-9-3-2-4-10-15/h2-4,9-10H,5-8,11-14H2,1H3,(H2,22,23,26)