methyl 2-[(2,6-diethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(2,6-diethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(2,6-diethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(2,6-diethylanilino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(2,6-diethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(2,6-diethylphenyl)thiocarbamoylamino]-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:

CCC1=C(C(=CC=C1)CC)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C21H26N2O2S2/c1-4-13-9-8-10-14(5-2)18(13)22-21(26)23-19-17(20(24)25-3)15-11-6-7-12-16(15)27-19/h8-10H,4-7,11-12H2,1-3H3,(H2,22,23,26)