2-[2-(2-bromophenyl)-4-carbamothioyl-1-piperazin-1-yl-piperidin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[2-(2-bromophenyl)-4-carbamothioyl-1-piperazin-1-yl-piperidin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[2-(2-bromophenyl)-4-carbamothioyl-1-piperazin-1-yl-piperidin-1-ium-1-yl]acetic acid CAS Name: 2-[2-(2-bromophenyl)-4-carbamothioyl-1-(1-piperazinyl)-1-piperidin-1-iumyl]acetic acid IUPAC Name: 2-[2-(2-bromophenyl)-4-carbamothioyl-1-piperazin-1-ylpiperidin-1-ium-1-yl]acetic acid Traditional Name: 2-[2-(2-bromophenyl)-1-piperazino-4-thiocarbamoyl-piperidin-1-ium-1-yl]acetic acid Formula: C18H26BrN4O2S+ MolecularWeight: 442.39364

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](C(CC1C(=S)N)C2=CC=CC=C2Br)(CC(=O)O)N3CCNCC3

Isomeric SMILES

C1C[N+](C(CC1C(=S)N)C2=CC=CC=C2Br)(CC(=O)O)N3CCNCC3

InChI

InChI=1S/C18H25BrN4O2S/c19-15-4-2-1-3-14(15)16-11-13(18(20)26)5-10-23(16,12-17(24)25)22-8-6-21-7-9-22/h1-4,13,16,21H,5-12H2,(H2-,20,24,25,26)/p+1