S-(3-phenylpropyl) 2-[1-adamantylcarbamoyl(propyl)amino]ethanethioate

Systemtic Name: S-(3-phenylpropyl) 2-[1-adamantylcarbamoyl(propyl)amino]ethanethioate Openeye Name: S-(3-phenylpropyl) 2-[1-adamantylcarbamoyl(propyl)amino]ethanethioate CAS Name: 2-[[(1-adamantylamino)-oxomethyl]-propylamino]ethanethioic acid S-(3-phenylpropyl) ester IUPAC Name: S-(3-phenylpropyl) 2-[1-adamantylcarbamoyl(propyl)amino]ethanethioate Traditional Name: 2-[1-adamantylcarbamoyl(propyl)amino]ethanethioic acid S-(3-phenylpropyl) ester Formula: C25H36N2O2S MolecularWeight: 428.63054

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CC(=O)SCCCC1=CC=CC=C1)C(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CCCN(CC(=O)SCCCC1=CC=CC=C1)C(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C25H36N2O2S/c1-2-10-27(18-23(28)30-11-6-9-19-7-4-3-5-8-19)24(29)26-25-15-20-12-21(16-25)14-22(13-20)17-25/h3-5,7-8,20-22H,2,6,9-18H2,1H3,(H,26,29)