(4-bromanyl-2-piperidin-1-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate

Systemtic Name: (4-bromanyl-2-piperidin-1-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate Openeye Name: [4-bromo-2-(piperidine-1-carbothioyl)phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [4-bromo-2-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [4-bromo-2-(piperidine-1-carbothioyl)phenyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [4-bromo-2-(piperidine-1-carbothioyl)phenyl] ester Formula: C20H18BrN3O6S MolecularWeight: 508.34242

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2)Br)C(=S)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2)Br)C(=S)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H18BrN3O6S/c1-12-16(23(26)27)9-13(10-17(12)24(28)29)20(25)30-18-6-5-14(21)11-15(18)19(31)22-7-3-2-4-8-22/h5-6,9-11H,2-4,7-8H2,1H3