methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)butylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-benzylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)butylthiocarbamoylamino]-5-benzyl-thiophene-3-carboxylic acid methyl ester Formula: C28H36N2O2S2 MolecularWeight: 496.72764

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=C(C=C(S4)CC5=CC=CC=C5)C(=O)OC

Isomeric SMILES

CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=C(C=C(S4)CC5=CC=CC=C5)C(=O)OC

InChI

InChI=1S/C28H36N2O2S2/c1-3-7-24(28-15-19-10-20(16-28)12-21(11-19)17-28)29-27(33)30-25-23(26(31)32-2)14-22(34-25)13-18-8-5-4-6-9-18/h4-6,8-9,14,19-21,24H,3,7,10-13,15-17H2,1-2H3,(H2,29,30,33)