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

Systemtic Name: methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)ethylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-benzylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)ethylthiocarbamoylamino]-5-benzyl-thiophene-3-carboxylic acid methyl ester Formula: C26H32N2O2S2 MolecularWeight: 468.67448

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H32N2O2S2/c1-16(26-13-18-8-19(14-26)10-20(9-18)15-26)27-25(31)28-23-22(24(29)30-2)12-21(32-23)11-17-6-4-3-5-7-17/h3-7,12,16,18-20H,8-11,13-15H2,1-2H3,(H2,27,28,31)