About 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 44561177) has the molecular formula C22H23F3N6OS
and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.
Molecular Properties
| Compound Name | 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione |
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| PubChem CID | 44561177 |
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| Molecular Formula | C22H23F3N6OS |
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| Molecular Weight | 476.53 g/mol |
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| Exact Mass | 476.16 |
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| IUPAC Name | 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione |
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| SMILES | Cn1c(C(F)(F)F)nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc21 |
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| InChI | InChI=1S/C22H23F3N6OS/c1-29-15-5-3-6-16(19(15)27-20(29)22(23,24)25)31-10-8-30(9-11-31)12-13-32-17-7-2-4-14-18(17)28-21(33)26-14/h2-7H,8-13H2,1H3,(H2,26,28,33) |
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| InChIKey | BAGWMFYSLXDFTB-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 65.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.53 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (CID 44561177) is 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is Cn1c(C(F)(F)F)nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc21.
What is the InChIKey of 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is BAGWMFYSLXDFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6OS/c1-29-15-5-3-6-16(19(15)27-20(29)22(23,24)25)31-10-8-30(9-11-31)12-13-32-17-7-2-4-14-18(17)28-21(33)26-14/h2-7H,8-13H2,1H3,(H2,26,28,33).
What are the key properties of 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 476.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 44561177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).