N-[2,4-bis(fluoranyl)phenyl]-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-[2,4-bis(fluoranyl)phenyl]-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(2,4-difluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide CAS Name: N-(2,4-difluorophenyl)-4-(3-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2,4-difluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(2,4-difluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Formula: C17H18F2N5O2S+ MolecularWeight: 394.418926

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=C(C=C(C=C2)F)F)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=C(C=C(C=C2)F)F)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C17H17F2N5O2S/c18-12-4-5-14(13(19)11-12)21-17(27)23-8-2-7-22(9-10-23)16-15(24(25)26)3-1-6-20-16/h1,3-6,11H,2,7-10H2,(H,21,27)/p+1