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

Systemtic Name: methyl 2-(2-adamantylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-(2-adamantylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(2-adamantylamino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(2-adamantylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-(2-adamantylthiocarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C22H30N2O2S2 MolecularWeight: 418.6158

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3C4CC5CC(C4)CC3C5

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C22H30N2O2S2/c1-26-21(25)18-16-5-3-2-4-6-17(16)28-20(18)24-22(27)23-19-14-8-12-7-13(10-14)11-15(19)9-12/h12-15,19H,2-11H2,1H3,(H2,23,24,27)