methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)butylamino]-sulfanylidenemethyl]amino]-5-[diethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)butylthiocarbamoylamino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid methyl ester Formula: C27H41N3O3S2 MolecularWeight: 519.76274

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=C(C(=C(S4)C(=O)N(CC)CC)C)C(=O)OC

Isomeric SMILES

CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=C(C(=C(S4)C(=O)N(CC)CC)C)C(=O)OC

InChI

InChI=1S/C27H41N3O3S2/c1-6-9-20(27-13-17-10-18(14-27)12-19(11-17)15-27)28-26(34)29-23-21(25(32)33-5)16(4)22(35-23)24(31)30(7-2)8-3/h17-20H,6-15H2,1-5H3,(H2,28,29,34)