About methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide
methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide (PubChem CID 173392394) has the molecular formula C16H22IN5O3S
and a molecular weight of 491.36 g/mol. Its IUPAC name is methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide.
Molecular Properties
| Compound Name | methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide |
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| PubChem CID | 173392394 |
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| Molecular Formula | C16H22IN5O3S |
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| Molecular Weight | 491.36 g/mol |
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| Exact Mass | 491.05 |
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| IUPAC Name | methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide |
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| SMILES | CS/C(N)=N\CCCc1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-].I |
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| InChI | InChI=1S/C16H21N5O3S.HI/c1-10-8-14(22)19-20-15(10)12-6-5-11(13(9-12)21(23)24)4-3-7-18-16(17)25-2;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,17,18)(H,19,22);1H |
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| InChIKey | FEWRZSYTKYYGAJ-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 122.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 491.36 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide (CID 173392394) is methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide is CS/C(N)=N\CCCc1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-].I.
What is the InChIKey of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide?
The InChIKey is FEWRZSYTKYYGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S.HI/c1-10-8-14(22)19-20-15(10)12-6-5-11(13(9-12)21(23)24)4-3-7-18-16(17)25-2;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,17,18)(H,19,22);1H.
What are the key properties of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide?
methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide has a molecular weight of 491.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 173392394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).