1-phenyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4,5,6,7-tetrahydrobenzimidazole-2-thione

Systemtic Name: 1-phenyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4,5,6,7-tetrahydrobenzimidazole-2-thione Openeye Name: 1-phenyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4,5,6,7-tetrahydrobenzimidazole-2-thione CAS Name: 1-phenyl-3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4,5,6,7-tetrahydrobenzimidazole-2-thione IUPAC Name: 1-phenyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4,5,6,7-tetrahydrobenzimidazole-2-thione Traditional Name: 1-phenyl-3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole-2-thione Formula: C22H27N6S+ MolecularWeight: 407.55498

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)N(C(=S)N2C3=CC=CC=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C1CCC2=C(C1)N(C(=S)N2C3=CC=CC=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C22H26N6S/c29-22-27(17-25-13-15-26(16-14-25)21-23-11-6-12-24-21)19-9-4-5-10-20(19)28(22)18-7-2-1-3-8-18/h1-3,6-8,11-12H,4-5,9-10,13-17H2/p+1