S-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl] 3-nitrobenzenecarbothioate

Systemtic Name: S-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl] 3-nitrobenzenecarbothioate Openeye Name: S-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl] 3-nitrobenzenecarbothioate CAS Name: 3-nitrobenzenecarbothioic acid S-[4-methyl-6-(4-methyl-1-piperazin-4-iumyl)-2-pyrimidinyl] ester IUPAC Name: S-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl] 3-nitrobenzenecarbothioate Traditional Name: 3-nitrothiobenzoic acid S-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl] ester Formula: C17H20N5O3S+ MolecularWeight: 374.4374

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC(=O)C2=CC(=CC=C2)[N+](=O)[O-])N3CC[NH+](CC3)C

Isomeric SMILES

CC1=CC(=NC(=N1)SC(=O)C2=CC(=CC=C2)[N+](=O)[O-])N3CC[NH+](CC3)C

InChI

InChI=1S/C17H19N5O3S/c1-12-10-15(21-8-6-20(2)7-9-21)19-17(18-12)26-16(23)13-4-3-5-14(11-13)22(24)25/h3-5,10-11H,6-9H2,1-2H3/p+1