(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxidanylidene-N-(phenylmethyl)-3-thiophen-2-yl-propanimidothioate

Systemtic Name: (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxidanylidene-N-(phenylmethyl)-3-thiophen-2-yl-propanimidothioate Openeye Name: (2S)-N-benzyl-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-3-(2-thienyl)propanimidothioate CAS Name: (2S)-2-[4-(dimethylamino)-1-pyridin-1-iumyl]-3-oxo-N-(phenylmethyl)-3-thiophen-2-ylpropanimidothioate IUPAC Name: (2S)-N-benzyl-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-3-thiophen-2-ylpropanimidothioate Traditional Name: (2S)-N-benzyl-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-keto-3-(2-thienyl)thiopropionimidate Formula: C21H21N3OS2 MolecularWeight: 395.54094

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=[N+](C=C1)C(C(=O)C2=CC=CS2)C(=NCC3=CC=CC=C3)[S-]

Isomeric SMILES

CN(C)C1=CC=[N+](C=C1)[C@@H](C(=O)C2=CC=CS2)C(=NCC3=CC=CC=C3)[S-]

InChI

InChI=1S/C21H21N3OS2/c1-23(2)17-10-12-24(13-11-17)19(20(25)18-9-6-14-27-18)21(26)22-15-16-7-4-3-5-8-16/h3-14,19H,15H2,1-2H3/t19-/m0/s1