N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)ethanamide

Systemtic Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)ethanamide Openeye Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide CAS Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylthio)acetamide IUPAC Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide Traditional Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylthio)acetamide Formula: C21H25N3OS MolecularWeight: 367.5077

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1C)NC(=O)CSC2=NC3=CC=CC4=C3C(=CC=C4)N2

Isomeric SMILES

C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NC3=CC=CC4=C3C(=CC=C4)N2

InChI

InChI=1S/C21H25N3OS/c1-13-6-3-9-16(14(13)2)22-19(25)12-26-21-23-17-10-4-7-15-8-5-11-18(24-21)20(15)17/h4-5,7-8,10-11,13-14,16H,3,6,9,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+,16+/m0/s1