1-cyano-2-methyl-3-propylguanidine

C6H12N4 — CID 23273424

IUPAC1-cyano-2-methyl-3-propylguanidine
SMILESCCCN/C(=N/C)NC#N
InChIInChI=1S/C6H12N4/c1-3-4-9-6(8-2)10-5-7/h3-4H2,1-2H3,(H2,8,9,10)
InChIKeyCYFPVACSJLXVCA-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.04
Rot. Bonds2

About 1-cyano-2-methyl-3-propylguanidine

1-cyano-2-methyl-3-propylguanidine (PubChem CID 23273424) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-propylguanidine
PubChem CID23273424
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC Name1-cyano-2-methyl-3-propylguanidine
SMILESCCCN/C(=N/C)NC#N
InChIInChI=1S/C6H12N4/c1-3-4-9-6(8-2)10-5-7/h3-4H2,1-2H3,(H2,8,9,10)
InChIKeyCYFPVACSJLXVCA-UHFFFAOYSA-N
XLogP0.04
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-propylguanidine?
The IUPAC name of 1-cyano-2-methyl-3-propylguanidine (CID 23273424) is 1-cyano-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-propylguanidine?
The canonical SMILES for 1-cyano-2-methyl-3-propylguanidine is CCCN/C(=N/C)NC#N.
What is the InChIKey of 1-cyano-2-methyl-3-propylguanidine?
The InChIKey is CYFPVACSJLXVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-3-4-9-6(8-2)10-5-7/h3-4H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-cyano-2-methyl-3-propylguanidine?
1-cyano-2-methyl-3-propylguanidine has a molecular weight of 140.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-propylguanidine is sourced from PubChem (CID 23273424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).