ethyl 1-[[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]carbonyl]-4-phenethyl-piperidine-4-carboxylate

Systemtic Name: ethyl 1-[[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]carbonyl]-4-phenethyl-piperidine-4-carboxylate Openeye Name: ethyl 1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-4-phenethyl-piperidine-4-carboxylate CAS Name: 1-[[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-oxomethyl]-4-phenethyl-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-4-phenethylpiperidine-4-carboxylate Traditional Name: 1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-4-phenethyl-isonipecotic acid ethyl ester Formula: C22H31N3O3S MolecularWeight: 417.56484

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C(=O)C2CC(NC(=S)N2)C)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)C(=O)[C@@H]2C[C@H](NC(=S)N2)C)CCC3=CC=CC=C3

InChI

InChI=1S/C22H31N3O3S/c1-3-28-20(27)22(10-9-17-7-5-4-6-8-17)11-13-25(14-12-22)19(26)18-15-16(2)23-21(29)24-18/h4-8,16,18H,3,9-15H2,1-2H3,(H2,23,24,29)/t16-,18+/m1/s1