1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine

C11H15N5S — CID 11776837

IUPAC1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ccccn1
InChIInChI=1S/C11H15N5S/c1-13-11(16-9-12)15-6-7-17-8-10-4-2-3-5-14-10/h2-5H,6-8H2,1H3,(H2,13,15,16)
InChIKeyRZDDZZRJDOZCNU-UHFFFAOYSA-N
MW249.34 g/mol
LogP0.96
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine

1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 11776837) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID11776837
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ccccn1
InChIInChI=1S/C11H15N5S/c1-13-11(16-9-12)15-6-7-17-8-10-4-2-3-5-14-10/h2-5H,6-8H2,1H3,(H2,13,15,16)
InChIKeyRZDDZZRJDOZCNU-UHFFFAOYSA-N
XLogP0.96
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine (CID 11776837) is 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine is C/N=C(\NC#N)NCCSCc1ccccn1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is RZDDZZRJDOZCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-13-11(16-9-12)15-6-7-17-8-10-4-2-3-5-14-10/h2-5H,6-8H2,1H3,(H2,13,15,16).
What are the key properties of 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 249.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 11776837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).