About N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid
N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid (PubChem CID 57060151) has the molecular formula C16H24N5O3PS
and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid.
Molecular Properties
| Compound Name | N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid |
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| PubChem CID | 57060151 |
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| Molecular Formula | C16H24N5O3PS |
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| Molecular Weight | 397.44 g/mol |
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| Exact Mass | 397.13 |
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| IUPAC Name | N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid |
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| SMILES | C/N=C(\N)N(CCSCc1nc[nH]c1C)P(=O)(O)OCc1ccccc1 |
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| InChI | InChI=1S/C16H24N5O3PS/c1-13-15(20-12-19-13)11-26-9-8-21(16(17)18-2)25(22,23)24-10-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H2,17,18)(H,19,20)(H,22,23) |
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| InChIKey | HPKNMFHJTLZRKX-UHFFFAOYSA-N |
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| XLogP | 2.52 |
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| TPSA | 116.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 397.44 |
| LogP ≤ 5 | 2.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid?
The IUPAC name of N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid (CID 57060151) is N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid is C/N=C(\N)N(CCSCc1nc[nH]c1C)P(=O)(O)OCc1ccccc1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid?
The InChIKey is HPKNMFHJTLZRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O3PS/c1-13-15(20-12-19-13)11-26-9-8-21(16(17)18-2)25(22,23)24-10-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H2,17,18)(H,19,20)(H,22,23).
What are the key properties of N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid?
N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid has a molecular weight of 397.44 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid is sourced from PubChem (CID 57060151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).