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

Systemtic Name: methyl 2-[(4-methylphenyl)carbonylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[[[(4-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-(p-toluoylthiocarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C20H22N2O3S2 MolecularWeight: 402.53028

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OC

InChI

InChI=1S/C20H22N2O3S2/c1-12-8-10-13(11-9-12)17(23)21-20(26)22-18-16(19(24)25-2)14-6-4-3-5-7-15(14)27-18/h8-11H,3-7H2,1-2H3,(H2,21,22,23,26)