ethyl 2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

Isomeric SMILES

CCC(C1=CC=CC=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

InChI

InChI=1S/C21H26N2O2S2/c1-3-16(14-10-6-5-7-11-14)22-21(26)23-19-18(20(24)25-4-2)15-12-8-9-13-17(15)27-19/h5-7,10-11,16H,3-4,8-9,12-13H2,1-2H3,(H2,22,23,26)