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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=CC=C1NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC=CC=C1NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C21H26N2O2S2/c1-21(2,3)14-10-6-7-11-15(14)22-20(26)23-18-17(19(24)25-4)13-9-5-8-12-16(13)27-18/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,22,23,26)