About 1-cyano-1,2-dimethylguanidine
1-cyano-1,2-dimethylguanidine (PubChem CID 21023741) has the molecular formula C4H8N4
and a molecular weight of 112.14 g/mol. Its IUPAC name is 1-cyano-1,2-dimethylguanidine.
Molecular Properties
| Compound Name | 1-cyano-1,2-dimethylguanidine |
|---|
| PubChem CID | 21023741 |
|---|
| Molecular Formula | C4H8N4 |
|---|
| Molecular Weight | 112.14 g/mol |
|---|
| Exact Mass | 112.07 |
|---|
| IUPAC Name | 1-cyano-1,2-dimethylguanidine |
|---|
| SMILES | C/N=C(\N)N(C)C#N |
|---|
| InChI | InChI=1S/C4H8N4/c1-7-4(6)8(2)3-5/h1-2H3,(H2,6,7) |
|---|
| InChIKey | RHDSOBDSPVJPPC-UHFFFAOYSA-N |
|---|
| XLogP | -0.66 |
|---|
| TPSA | 65.41 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 112.14 |
| LogP ≤ 5 | -0.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'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'} |
|---|
Analyze 1-cyano-1,2-dimethylguanidine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-cyano-1,2-dimethylguanidine?
The IUPAC name of 1-cyano-1,2-dimethylguanidine (CID 21023741) is 1-cyano-1,2-dimethylguanidine.
What is the SMILES notation for 1-cyano-1,2-dimethylguanidine?
The canonical SMILES for 1-cyano-1,2-dimethylguanidine is C/N=C(\N)N(C)C#N.
What is the InChIKey of 1-cyano-1,2-dimethylguanidine?
The InChIKey is RHDSOBDSPVJPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4/c1-7-4(6)8(2)3-5/h1-2H3,(H2,6,7).
What are the key properties of 1-cyano-1,2-dimethylguanidine?
1-cyano-1,2-dimethylguanidine has a molecular weight of 112.14 g/mol, XLogP of -0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1,2-dimethylguanidine is sourced from PubChem (CID 21023741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).