methyl 2-(1-adamantylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-(1-adamantylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(1-adamantylmethylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(1-adamantylmethylamino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(1-adamantylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(1-adamantylmethylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-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=C1CCCC2)NC(=S)NCC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C22H30N2O2S2/c1-26-20(25)18-16-4-2-3-5-17(16)28-19(18)24-21(27)23-12-22-9-13-6-14(10-22)8-15(7-13)11-22/h13-15H,2-12H2,1H3,(H2,23,24,27)