methyl 2-(1-adamantylmethylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-(1-adamantylmethylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-(1-adamantylmethylcarbamothioylamino)-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[(1-adamantylmethylamino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(1-adamantylmethylcarbamothioylamino)-5-benzylthiophene-3-carboxylate Traditional Name: 2-(1-adamantylmethylthiocarbamoylamino)-5-benzyl-thiophene-3-carboxylic acid methyl ester Formula: C25H30N2O2S2 MolecularWeight: 454.6479

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H30N2O2S2/c1-29-23(28)21-11-20(10-16-5-3-2-4-6-16)31-22(21)27-24(30)26-15-25-12-17-7-18(13-25)9-19(8-17)14-25/h2-6,11,17-19H,7-10,12-15H2,1H3,(H2,26,27,30)