About N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate (PubChem CID 135521415) has the molecular formula C18H17N5OS2
and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate.
Molecular Properties
| Compound Name | N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate |
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| PubChem CID | 135521415 |
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| Molecular Formula | C18H17N5OS2 |
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| Molecular Weight | 383.50 g/mol |
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| Exact Mass | 383.09 |
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| IUPAC Name | N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate |
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| SMILES | CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N/C([S-])=N/c2ccccc2)c1 |
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| InChI | InChI=1S/C18H17N5OS2/c1-2-13-7-6-10-23(12-13)16-15(26-18(24)21-16)11-19-22-17(25)20-14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H2-,19,20,21,22,24,25) |
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| InChIKey | LRLFFVDSXUGEAI-UHFFFAOYSA-N |
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| XLogP | 2.43 |
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| TPSA | 73.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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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 | 383.50 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
The IUPAC name of N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate (CID 135521415) is N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate.
What is the SMILES notation for N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
The canonical SMILES for N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate is CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N/C([S-])=N/c2ccccc2)c1.
What is the InChIKey of N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
The InChIKey is LRLFFVDSXUGEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS2/c1-2-13-7-6-10-23(12-13)16-15(26-18(24)21-16)11-19-22-17(25)20-14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H2-,19,20,21,22,24,25).
What are the key properties of N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate has a molecular weight of 383.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate is sourced from PubChem (CID 135521415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).