About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 166627484) has the molecular formula C28H38N6O2S
and a molecular weight of 522.72 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
Molecular Properties
| Compound Name | 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea |
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| PubChem CID | 166627484 |
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| Molecular Formula | C28H38N6O2S |
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| Molecular Weight | 522.72 g/mol |
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| Exact Mass | 522.28 |
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| IUPAC Name | 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea |
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| SMILES | COc1cc(N(C(=S)NCCCn2cncc2C)C2CCC2)ccc1OCCCCc1ccnc(N)c1 |
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| InChI | InChI=1S/C28H38N6O2S/c1-21-19-30-20-33(21)15-6-13-32-28(37)34(23-8-5-9-23)24-10-11-25(26(18-24)35-2)36-16-4-3-7-22-12-14-31-27(29)17-22/h10-12,14,17-20,23H,3-9,13,15-16H2,1-2H3,(H2,29,31)(H,32,37) |
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| InChIKey | IGFHBOFZCKBUPD-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 90.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.72 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 166627484) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is COc1cc(N(C(=S)NCCCn2cncc2C)C2CCC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is IGFHBOFZCKBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2S/c1-21-19-30-20-33(21)15-6-13-32-28(37)34(23-8-5-9-23)24-10-11-25(26(18-24)35-2)36-16-4-3-7-22-12-14-31-27(29)17-22/h10-12,14,17-20,23H,3-9,13,15-16H2,1-2H3,(H2,29,31)(H,32,37).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 522.72 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 166627484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).