1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C18H28N6S — CID 111995903

IUPAC1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCCC(SC)C1
InChIInChI=1S/C18H28N6S/c1-3-19-18(21-14-7-6-8-15(13-14)25-2)20-11-10-17-23-22-16-9-4-5-12-24(16)17/h4-5,9,12,14-15H,3,6-8,10-11,13H2,1-2H3,(H2,19,20,21)
InChIKeyYFXUPJQJUFDGIQ-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.50
Rot. Bonds6

About 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111995903) has the molecular formula C18H28N6S and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111995903
Molecular FormulaC18H28N6S
Molecular Weight360.53 g/mol
Exact Mass360.21
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCCC(SC)C1
InChIInChI=1S/C18H28N6S/c1-3-19-18(21-14-7-6-8-15(13-14)25-2)20-11-10-17-23-22-16-9-4-5-12-24(16)17/h4-5,9,12,14-15H,3,6-8,10-11,13H2,1-2H3,(H2,19,20,21)
InChIKeyYFXUPJQJUFDGIQ-UHFFFAOYSA-N
XLogP2.50
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997766
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995900
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111996122
3-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111993494
1-ethyl-3-(thian-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111997825
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995497
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995640
1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111019257
1-ethyl-3-(1-phenylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992055
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111990145

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111995903) is 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CCN/C(=N\CCc1nnc2ccccn12)NC1CCCC(SC)C1.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is YFXUPJQJUFDGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S/c1-3-19-18(21-14-7-6-8-15(13-14)25-2)20-11-10-17-23-22-16-9-4-5-12-24(16)17/h4-5,9,12,14-15H,3,6-8,10-11,13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111995903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).