1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrimidine-2-thione

Systemtic Name: 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrimidine-2-thione Openeye Name: 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrimidine-2-thione CAS Name: 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]methyl]-2-pyrimidinethione IUPAC Name: 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrimidine-2-thione Traditional Name: 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrimidine-2-thione Formula: C16H17F3N5O2S+ MolecularWeight: 400.39869

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C=CC=NC2=S)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CN2C=CC=NC2=S)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C16H16F3N5O2S/c17-16(18,19)12-2-3-13(14(10-12)24(25)26)22-8-6-21(7-9-22)11-23-5-1-4-20-15(23)27/h1-5,10H,6-9,11H2/p+1