methyl 2-(2-adamantylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-(2-adamantylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-(2-adamantylcarbamothioylamino)-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[(2-adamantylamino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(2-adamantylcarbamothioylamino)-5-benzylthiophene-3-carboxylate Traditional Name: 2-(2-adamantylthiocarbamoylamino)-5-benzyl-thiophene-3-carboxylic acid methyl ester Formula: C24H28N2O2S2 MolecularWeight: 440.62132

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3C4CC5CC(C4)CC3C5

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C24H28N2O2S2/c1-28-23(27)20-13-19(12-14-5-3-2-4-6-14)30-22(20)26-24(29)25-21-17-8-15-7-16(10-17)11-18(21)9-15/h2-6,13,15-18,21H,7-12H2,1H3,(H2,25,26,29)