About N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine
N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine (PubChem CID 143521149) has the molecular formula C35H36Cl2N4S
and a molecular weight of 615.67 g/mol. Its IUPAC name is N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine.
Molecular Properties
| Compound Name | N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine |
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| PubChem CID | 143521149 |
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| Molecular Formula | C35H36Cl2N4S |
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| Molecular Weight | 615.67 g/mol |
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| Exact Mass | 614.20 |
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| IUPAC Name | N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine |
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| SMILES | CCCCCc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(NCCNS)cc3)cc2)cc1 |
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| InChI | InChI=1S/C35H36Cl2N4S/c1-2-3-4-5-25-6-10-27(11-7-25)28-12-8-26(9-13-28)22-35-40-34(32-19-14-29(36)23-33(32)37)24-41(35)31-17-15-30(16-18-31)38-20-21-39-42/h6-19,23-24,38-39,42H,2-5,20-22H2,1H3 |
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| InChIKey | CTJIAGYTWRSBQQ-UHFFFAOYSA-N |
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| XLogP | 9.68 |
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| TPSA | 41.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.67 |
| LogP ≤ 5 | 9.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?
The IUPAC name of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine (CID 143521149) is N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine.
What is the SMILES notation for N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?
The canonical SMILES for N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine is CCCCCc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(NCCNS)cc3)cc2)cc1.
What is the InChIKey of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?
The InChIKey is CTJIAGYTWRSBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N4S/c1-2-3-4-5-25-6-10-27(11-7-25)28-12-8-26(9-13-28)22-35-40-34(32-19-14-29(36)23-33(32)37)24-41(35)31-17-15-30(16-18-31)38-20-21-39-42/h6-19,23-24,38-39,42H,2-5,20-22H2,1H3.
What are the key properties of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?
N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine has a molecular weight of 615.67 g/mol, XLogP of 9.68, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine is sourced from PubChem (CID 143521149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).