S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxidanylidene-4-(pyridin-2-ylmethylamino)butyl] ethanethioate

Systemtic Name: S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxidanylidene-4-(pyridin-2-ylmethylamino)butyl] ethanethioate Openeye Name: S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxo-4-(2-pyridylmethylamino)butyl] ethanethioate CAS Name: ethanethioic acid S-[3-[[[(2-cyclohexylethylamino)-oxomethyl]amino]methyl]-4-oxo-4-(2-pyridinylmethylamino)butyl] ester IUPAC Name: S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxo-4-(pyridin-2-ylmethylamino)butyl] ethanethioate Traditional Name: ethanethioic acid S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-keto-4-(2-pyridylmethylamino)butyl] ester Formula: C22H34N4O3S MolecularWeight: 434.59536

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(CNC(=O)NCCC1CCCCC1)C(=O)NCC2=CC=CC=N2

Isomeric SMILES

CC(=O)SCCC(CNC(=O)NCCC1CCCCC1)C(=O)NCC2=CC=CC=N2

InChI

InChI=1S/C22H34N4O3S/c1-17(27)30-14-11-19(21(28)25-16-20-9-5-6-12-23-20)15-26-22(29)24-13-10-18-7-3-2-4-8-18/h5-6,9,12,18-19H,2-4,7-8,10-11,13-16H2,1H3,(H,25,28)(H2,24,26,29)