methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)butylamino]-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)butylthiocarbamoylamino]-5-methyl-4-phenyl-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)C)C5=CC=CC=C5)C(=O)OC

Isomeric SMILES

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

InChI

InChI=1S/C28H36N2O2S2/c1-4-8-22(28-14-18-11-19(15-28)13-20(12-18)16-28)29-27(33)30-25-24(26(31)32-3)23(17(2)34-25)21-9-6-5-7-10-21/h5-7,9-10,18-20,22H,4,8,11-16H2,1-3H3,(H2,29,30,33)