About methyl N'-butyl-N-cyano-N-methylcarbamimidothioate
methyl N'-butyl-N-cyano-N-methylcarbamimidothioate (PubChem CID 54388086) has the molecular formula C8H15N3S
and a molecular weight of 185.30 g/mol. Its IUPAC name is methyl N'-butyl-N-cyano-N-methylcarbamimidothioate.
Molecular Properties
| Compound Name | methyl N'-butyl-N-cyano-N-methylcarbamimidothioate |
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| PubChem CID | 54388086 |
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| Molecular Formula | C8H15N3S |
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| Molecular Weight | 185.30 g/mol |
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| Exact Mass | 185.10 |
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| IUPAC Name | methyl N'-butyl-N-cyano-N-methylcarbamimidothioate |
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| SMILES | CCCC/N=C(\SC)N(C)C#N |
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| InChI | InChI=1S/C8H15N3S/c1-4-5-6-10-8(12-3)11(2)7-9/h4-6H2,1-3H3/b10-8- |
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| InChIKey | VERPWNVMXKTRBK-NTMALXAHSA-N |
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| XLogP | 1.92 |
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| TPSA | 39.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 12 |
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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 | 185.30 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 methyl N'-butyl-N-cyano-N-methylcarbamimidothioate?
The IUPAC name of methyl N'-butyl-N-cyano-N-methylcarbamimidothioate (CID 54388086) is methyl N'-butyl-N-cyano-N-methylcarbamimidothioate.
What is the SMILES notation for methyl N'-butyl-N-cyano-N-methylcarbamimidothioate?
The canonical SMILES for methyl N'-butyl-N-cyano-N-methylcarbamimidothioate is CCCC/N=C(\SC)N(C)C#N.
What is the InChIKey of methyl N'-butyl-N-cyano-N-methylcarbamimidothioate?
The InChIKey is VERPWNVMXKTRBK-NTMALXAHSA-N. The full InChI is InChI=1S/C8H15N3S/c1-4-5-6-10-8(12-3)11(2)7-9/h4-6H2,1-3H3/b10-8-.
What are the key properties of methyl N'-butyl-N-cyano-N-methylcarbamimidothioate?
methyl N'-butyl-N-cyano-N-methylcarbamimidothioate has a molecular weight of 185.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-butyl-N-cyano-N-methylcarbamimidothioate is sourced from PubChem (CID 54388086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).