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

Systemtic Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)butylamino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)butylthiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C27H34N2O2S2 MolecularWeight: 482.70106

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H34N2O2S2/c1-3-7-23(27-14-17-10-18(15-27)12-19(11-17)16-27)28-26(32)29-24-21(25(30)31-2)13-22(33-24)20-8-5-4-6-9-20/h4-6,8-9,13,17-19,23H,3,7,10-12,14-16H2,1-2H3,(H2,28,29,32)