About 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione
1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione (PubChem CID 144649300) has the molecular formula C19H26N4P2S2
and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione.
Molecular Properties
| Compound Name | 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione |
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| PubChem CID | 144649300 |
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| Molecular Formula | C19H26N4P2S2 |
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| Molecular Weight | 436.53 g/mol |
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| Exact Mass | 436.11 |
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| IUPAC Name | 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione |
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| SMILES | Cn1ccn(CPCCCP(Cn2ccn(C)c2=S)c2ccccc2)c1=S |
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| InChI | InChI=1S/C19H26N4P2S2/c1-20-9-11-22(18(20)26)15-24-13-6-14-25(17-7-4-3-5-8-17)16-23-12-10-21(2)19(23)27/h3-5,7-12,24H,6,13-16H2,1-2H3 |
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| InChIKey | FIJMWSCGAVALAU-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 19.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 27 |
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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 | 436.53 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione?
The IUPAC name of 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione (CID 144649300) is 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione.
What is the SMILES notation for 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione?
The canonical SMILES for 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione is Cn1ccn(CPCCCP(Cn2ccn(C)c2=S)c2ccccc2)c1=S.
What is the InChIKey of 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione?
The InChIKey is FIJMWSCGAVALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4P2S2/c1-20-9-11-22(18(20)26)15-24-13-6-14-25(17-7-4-3-5-8-17)16-23-12-10-21(2)19(23)27/h3-5,7-12,24H,6,13-16H2,1-2H3.
What are the key properties of 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione?
1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione has a molecular weight of 436.53 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl-phenylphosphanyl]propylphosphanylmethyl]imidazole-2-thione is sourced from PubChem (CID 144649300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).