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

Systemtic Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)propylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-benzylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)propylthiocarbamoylamino]-5-benzyl-thiophene-3-carboxylic acid methyl ester Formula: C27H34N2O2S2 MolecularWeight: 482.70106

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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