ethyl 2-[(3-ethylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(3-ethylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 2-[(3-ethylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(3-ethylanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(3-ethylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(3-ethylphenyl)thiocarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester Formula: C21H26N2O2S2 MolecularWeight: 402.57334

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OCC

Isomeric SMILES

CCC1=CC(=CC=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OCC

InChI

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