About 4,6-dimethyl-3-sulfanyl-4H-pyrimidine
4,6-dimethyl-3-sulfanyl-4H-pyrimidine (PubChem CID 54177417) has the molecular formula C6H10N2S
and a molecular weight of 142.23 g/mol. Its IUPAC name is 4,6-dimethyl-3-sulfanyl-4H-pyrimidine.
Molecular Properties
| Compound Name | 4,6-dimethyl-3-sulfanyl-4H-pyrimidine |
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| PubChem CID | 54177417 |
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| Molecular Formula | C6H10N2S |
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| Molecular Weight | 142.23 g/mol |
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| Exact Mass | 142.06 |
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| IUPAC Name | 4,6-dimethyl-3-sulfanyl-4H-pyrimidine |
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| SMILES | CC1=CC(C)N(S)C=N1 |
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| InChI | InChI=1S/C6H10N2S/c1-5-3-6(2)8(9)4-7-5/h3-4,6,9H,1-2H3 |
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| InChIKey | OZJNEKGUCYODEC-UHFFFAOYSA-N |
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| XLogP | 1.47 |
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| TPSA | 15.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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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 | 142.23 |
| LogP ≤ 5 | 1.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4,6-dimethyl-3-sulfanyl-4H-pyrimidine?
The IUPAC name of 4,6-dimethyl-3-sulfanyl-4H-pyrimidine (CID 54177417) is 4,6-dimethyl-3-sulfanyl-4H-pyrimidine.
What is the SMILES notation for 4,6-dimethyl-3-sulfanyl-4H-pyrimidine?
The canonical SMILES for 4,6-dimethyl-3-sulfanyl-4H-pyrimidine is CC1=CC(C)N(S)C=N1.
What is the InChIKey of 4,6-dimethyl-3-sulfanyl-4H-pyrimidine?
The InChIKey is OZJNEKGUCYODEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S/c1-5-3-6(2)8(9)4-7-5/h3-4,6,9H,1-2H3.
What are the key properties of 4,6-dimethyl-3-sulfanyl-4H-pyrimidine?
4,6-dimethyl-3-sulfanyl-4H-pyrimidine has a molecular weight of 142.23 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-sulfanyl-4H-pyrimidine is sourced from PubChem (CID 54177417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).