6-azanyl-2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethylsulfanyl]-1H-pyrimidin-4-one

Systemtic Name: 6-azanyl-2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethylsulfanyl]-1H-pyrimidin-4-one Openeye Name: 6-amino-2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethylsulfanyl]-1H-pyrimidin-4-one CAS Name: 6-amino-2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]ethylthio]-1H-pyrimidin-4-one IUPAC Name: 6-amino-2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethylsulfanyl]-1H-pyrimidin-4-one Traditional Name: 6-amino-2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethylthio]-1H-pyrimidin-4-one Formula: C17H20F3N6O3S+ MolecularWeight: 445.43931

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCSC2=NC(=O)C=C(N2)N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCSC2=NC(=O)C=C(N2)N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C17H19F3N6O3S/c18-17(19,20)11-1-2-12(13(9-11)26(28)29)25-5-3-24(4-6-25)7-8-30-16-22-14(21)10-15(27)23-16/h1-2,9-10H,3-8H2,(H3,21,22,23,27)/p+1