About 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione
4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 11496945) has the molecular formula C29H32N6S
and a molecular weight of 496.68 g/mol. Its IUPAC name is 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione.
Molecular Properties
| Compound Name | 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione |
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| PubChem CID | 11496945 |
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| Molecular Formula | C29H32N6S |
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| Molecular Weight | 496.68 g/mol |
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| Exact Mass | 496.24 |
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| IUPAC Name | 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione |
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| SMILES | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1 |
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| InChI | InChI=1S/C29H32N6S/c1-29(2,3)21-12-10-19(11-13-21)27-30-23-8-5-9-24(26(23)32-27)35-16-14-34(15-17-35)18-20-6-4-7-22-25(20)33-28(36)31-22/h4-13H,14-18H2,1-3H3,(H,30,32)(H2,31,33,36) |
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| InChIKey | LMDJCZQDFNSVLY-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 66.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.68 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione (CID 11496945) is 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is LMDJCZQDFNSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6S/c1-29(2,3)21-12-10-19(11-13-21)27-30-23-8-5-9-24(26(23)32-27)35-16-14-34(15-17-35)18-20-6-4-7-22-25(20)33-28(36)31-22/h4-13H,14-18H2,1-3H3,(H,30,32)(H2,31,33,36).
What are the key properties of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione?
4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 496.68 g/mol, XLogP of 6.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 11496945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).