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

Systemtic Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-ethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-ethyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)propylamino]-sulfanylidenemethyl]amino]-5-ethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)propylcarbamothioylamino]-5-ethylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)propylthiocarbamoylamino]-5-ethyl-thiophene-3-carboxylic acid methyl ester Formula: C22H32N2O2S2 MolecularWeight: 420.63168

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=S)NC(CC)C23CC4CC(C2)CC(C4)C3)C(=O)OC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=S)NC(CC)C23CC4CC(C2)CC(C4)C3)C(=O)OC

InChI

InChI=1S/C22H32N2O2S2/c1-4-16-9-17(20(25)26-3)19(28-16)24-21(27)23-18(5-2)22-10-13-6-14(11-22)8-15(7-13)12-22/h9,13-15,18H,4-8,10-12H2,1-3H3,(H2,23,24,27)