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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)C(C)SC2=C(C=C(C(=[NH+]2)N)C#N)C#N

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)[C@H](C)SC2=C(C=C(C(=[NH+]2)N)C#N)C#N

InChI

InChI=1S/C18H17N5OS/c1-10-4-5-11(2)15(6-10)22-17(24)12(3)25-18-14(9-20)7-13(8-19)16(21)23-18/h4-7,12H,1-3H3,(H2,21,23)(H,22,24)/p+1/t12-/m0/s1