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

Systemtic Name: methyl 2-(2-adamantylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(2-adamantylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(2-adamantylamino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(2-adamantylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(2-adamantylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H28N2O2S2 MolecularWeight: 404.58922

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3C4CC5CC(C4)CC3C5

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C21H28N2O2S2/c1-25-20(24)17-15-4-2-3-5-16(15)27-19(17)23-21(26)22-18-13-7-11-6-12(9-13)10-14(18)8-11/h11-14,18H,2-10H2,1H3,(H2,22,23,26)