About 4-isocyano-3,5-dimethyl-1,2-thiazole
4-isocyano-3,5-dimethyl-1,2-thiazole (PubChem CID 58846745) has the molecular formula C6H6N2S
and a molecular weight of 138.19 g/mol. Its IUPAC name is 4-isocyano-3,5-dimethyl-1,2-thiazole.
Molecular Properties
| Compound Name | 4-isocyano-3,5-dimethyl-1,2-thiazole |
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| PubChem CID | 58846745 |
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| Molecular Formula | C6H6N2S |
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| Molecular Weight | 138.19 g/mol |
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| Exact Mass | 138.03 |
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| IUPAC Name | 4-isocyano-3,5-dimethyl-1,2-thiazole |
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| SMILES | [C-]#[N+]c1c(C)nsc1C |
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| InChI | InChI=1S/C6H6N2S/c1-4-6(7-3)5(2)9-8-4/h1-2H3 |
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| InChIKey | MPGISXRQIISSMF-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 17.25 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 | 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 | 138.19 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-isocyano-3,5-dimethyl-1,2-thiazole?
The IUPAC name of 4-isocyano-3,5-dimethyl-1,2-thiazole (CID 58846745) is 4-isocyano-3,5-dimethyl-1,2-thiazole.
What is the SMILES notation for 4-isocyano-3,5-dimethyl-1,2-thiazole?
The canonical SMILES for 4-isocyano-3,5-dimethyl-1,2-thiazole is [C-]#[N+]c1c(C)nsc1C.
What is the InChIKey of 4-isocyano-3,5-dimethyl-1,2-thiazole?
The InChIKey is MPGISXRQIISSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c1-4-6(7-3)5(2)9-8-4/h1-2H3.
What are the key properties of 4-isocyano-3,5-dimethyl-1,2-thiazole?
4-isocyano-3,5-dimethyl-1,2-thiazole has a molecular weight of 138.19 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3,5-dimethyl-1,2-thiazole is sourced from PubChem (CID 58846745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).