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

Systemtic Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)propylamino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)propylthiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C26H32N2O2S2 MolecularWeight: 468.67448

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H32N2O2S2/c1-3-22(26-13-16-9-17(14-26)11-18(10-16)15-26)27-25(31)28-23-20(24(29)30-2)12-21(32-23)19-7-5-4-6-8-19/h4-8,12,16-18,22H,3,9-11,13-15H2,1-2H3,(H2,27,28,31)