methyl 2-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-4,5-dimethyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-4,5-dimethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-4,5-dimethyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(2-adamantyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate Traditional Name: 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester Formula: C23H33N3O2S2 MolecularWeight: 447.65702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C3C4CC5CC(C4)CC3C5)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C3C4CC5CC(C4)CC3C5)C

InChI

InChI=1S/C23H33N3O2S2/c1-13-14(2)30-21(19(13)22(27)28-3)24-23(29)26-6-4-25(5-7-26)20-17-9-15-8-16(11-17)12-18(20)10-15/h15-18,20H,4-12H2,1-3H3,(H,24,29)