About 4-methylidenethiazine
4-methylidenethiazine (PubChem CID 167040485) has the molecular formula C5H5NS
and a molecular weight of 111.17 g/mol. Its IUPAC name is 4-methylidenethiazine.
Molecular Properties
| Compound Name | 4-methylidenethiazine |
|---|
| PubChem CID | 167040485 |
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| Molecular Formula | C5H5NS |
|---|
| Molecular Weight | 111.17 g/mol |
|---|
| Exact Mass | 111.01 |
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| IUPAC Name | 4-methylidenethiazine |
|---|
| SMILES | C=C1C=CSN=C1 |
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| InChI | InChI=1S/C5H5NS/c1-5-2-3-7-6-4-5/h2-4H,1H2 |
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| InChIKey | NMYPBIMMRBYYMB-UHFFFAOYSA-N |
|---|
| XLogP | 1.79 |
|---|
| TPSA | 12.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 111.17 |
| LogP ≤ 5 | 1.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 4-methylidenethiazine?
The IUPAC name of 4-methylidenethiazine (CID 167040485) is 4-methylidenethiazine.
What is the SMILES notation for 4-methylidenethiazine?
The canonical SMILES for 4-methylidenethiazine is C=C1C=CSN=C1.
What is the InChIKey of 4-methylidenethiazine?
The InChIKey is NMYPBIMMRBYYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS/c1-5-2-3-7-6-4-5/h2-4H,1H2.
What are the key properties of 4-methylidenethiazine?
4-methylidenethiazine has a molecular weight of 111.17 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidenethiazine is sourced from PubChem (CID 167040485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).