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

Systemtic Name: ethyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)butylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-benzylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)butylthiocarbamoylamino]-5-benzyl-thiophene-3-carboxylic acid ethyl ester Formula: C29H38N2O2S2 MolecularWeight: 510.75422

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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)OCC

Isomeric SMILES

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

InChI

InChI=1S/C29H38N2O2S2/c1-3-8-25(29-16-20-11-21(17-29)13-22(12-20)18-29)30-28(34)31-26-24(27(32)33-4-2)15-23(35-26)14-19-9-6-5-7-10-19/h5-7,9-10,15,20-22,25H,3-4,8,11-14,16-18H2,1-2H3,(H2,30,31,34)