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

Systemtic Name: methyl 2-[(4-butylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-[(4-butylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(4-butylanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-butylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(4-butylphenyl)thiocarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C22H28N2O2S2 MolecularWeight: 416.59992

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OC

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OC

InChI

InChI=1S/C22H28N2O2S2/c1-3-4-8-15-11-13-16(14-12-15)23-22(27)24-20-19(21(25)26-2)17-9-6-5-7-10-18(17)28-20/h11-14H,3-10H2,1-2H3,(H2,23,24,27)