About 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide
2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide (PubChem CID 46907982) has the molecular formula C26H22Cl3FN4S
and a molecular weight of 547.91 g/mol. Its IUPAC name is 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide.
Molecular Properties
| Compound Name | 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide |
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| PubChem CID | 46907982 |
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| Molecular Formula | C26H22Cl3FN4S |
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| Molecular Weight | 547.91 g/mol |
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| Exact Mass | 546.06 |
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| IUPAC Name | 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)cc1Cl |
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| InChI | InChI=1S/C26H22Cl3FN4S/c1-26(2,16-4-10-20(27)22(29)12-16)23-13-33-25(34(23)18-7-5-17(30)6-8-18)35-14-15-3-9-19(24(31)32)21(28)11-15/h3-13H,14H2,1-2H3,(H3,31,32) |
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| InChIKey | BNECDTFLZQRLLS-UHFFFAOYSA-N |
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| XLogP | 7.87 |
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| TPSA | 67.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.91 |
| LogP ≤ 5 | 7.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide (CID 46907982) is 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide?
The InChIKey is BNECDTFLZQRLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3FN4S/c1-26(2,16-4-10-20(27)22(29)12-16)23-13-33-25(34(23)18-7-5-17(30)6-8-18)35-14-15-3-9-19(24(31)32)21(28)11-15/h3-13H,14H2,1-2H3,(H3,31,32).
What are the key properties of 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide?
2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide has a molecular weight of 547.91 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 46907982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).