About 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 54395031) has the molecular formula C17H22N6OS3
and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine.
Molecular Properties
| Compound Name | 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine |
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| PubChem CID | 54395031 |
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| Molecular Formula | C17H22N6OS3 |
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| Molecular Weight | 422.61 g/mol |
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| Exact Mass | 422.10 |
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| IUPAC Name | 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine |
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| SMILES | COc1cccnc1CSCC/N=C(\NC#N)NCCSCc1ccsn1 |
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| InChI | InChI=1S/C17H22N6OS3/c1-24-16-3-2-5-19-15(16)12-26-10-7-21-17(22-13-18)20-6-9-25-11-14-4-8-27-23-14/h2-5,8H,6-7,9-12H2,1H3,(H2,20,21,22) |
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| InChIKey | VJILPZAMWAZFBY-UHFFFAOYSA-N |
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| XLogP | 2.73 |
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| TPSA | 95.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 422.61 |
| LogP ≤ 5 | 2.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine (CID 54395031) is 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine is COc1cccnc1CSCC/N=C(\NC#N)NCCSCc1ccsn1.
What is the InChIKey of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is VJILPZAMWAZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS3/c1-24-16-3-2-5-19-15(16)12-26-10-7-21-17(22-13-18)20-6-9-25-11-14-4-8-27-23-14/h2-5,8H,6-7,9-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 422.61 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).