(2S)-2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanyl-N-phenethyl-propanamide

Systemtic Name: (2S)-2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanyl-N-phenethyl-propanamide Openeye Name: (2S)-2-(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)sulfanyl-N-phenethyl-propanamide CAS Name: (2S)-2-[(6-amino-3,5-dicyano-2-pyridin-1-iumyl)thio]-N-phenethylpropanamide IUPAC Name: (2S)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-phenethylpropanamide Traditional Name: (2S)-2-[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)thio]-N-phenethyl-propionamide Formula: C18H18N5OS+ MolecularWeight: 352.43342

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCCC1=CC=CC=C1)SC2=C(C=C(C(=[NH+]2)N)C#N)C#N

Isomeric SMILES

C[C@@H](C(=O)NCCC1=CC=CC=C1)SC2=C(C=C(C(=[NH+]2)N)C#N)C#N

InChI

InChI=1S/C18H17N5OS/c1-12(17(24)22-8-7-13-5-3-2-4-6-13)25-18-15(11-20)9-14(10-19)16(21)23-18/h2-6,9,12H,7-8H2,1H3,(H2,21,23)(H,22,24)/p+1/t12-/m0/s1