1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine

C12H17N5 — CID 22027391

IUPAC1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine
SMILESCCC(C)(C)N(C#N)/C(N)=N/c1cccnc1
InChIInChI=1S/C12H17N5/c1-4-12(2,3)17(9-13)11(14)16-10-6-5-7-15-8-10/h5-8H,4H2,1-3H3,(H2,14,16)
InChIKeyPBWNRWGRCIGGFS-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.00
Rot. Bonds3

About 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine

1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine (PubChem CID 22027391) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine
PubChem CID22027391
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine
SMILESCCC(C)(C)N(C#N)/C(N)=N/c1cccnc1
InChIInChI=1S/C12H17N5/c1-4-12(2,3)17(9-13)11(14)16-10-6-5-7-15-8-10/h5-8H,4H2,1-3H3,(H2,14,16)
InChIKeyPBWNRWGRCIGGFS-UHFFFAOYSA-N
XLogP2.00
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine (CID 22027391) is 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine is CCC(C)(C)N(C#N)/C(N)=N/c1cccnc1.
What is the InChIKey of 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine?
The InChIKey is PBWNRWGRCIGGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-4-12(2,3)17(9-13)11(14)16-10-6-5-7-15-8-10/h5-8H,4H2,1-3H3,(H2,14,16).
What are the key properties of 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine?
1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine has a molecular weight of 231.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine is sourced from PubChem (CID 22027391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).