2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

C17H30N6S — CID 119158695

IUPAC2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCc2nnc(C)n2C1)NC1CCCC(SC)C1
InChIInChI=1S/C17H30N6S/c1-12-21-22-16-8-7-13(11-23(12)16)10-19-17(18-2)20-14-5-4-6-15(9-14)24-3/h13-15H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyQJQTVUGGDWIJIY-UHFFFAOYSA-N
MW350.54 g/mol
LogP1.99
Rot. Bonds4

About 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (PubChem CID 119158695) has the molecular formula C17H30N6S and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
PubChem CID119158695
Molecular FormulaC17H30N6S
Molecular Weight350.54 g/mol
Exact Mass350.23
IUPAC Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCc2nnc(C)n2C1)NC1CCCC(SC)C1
InChIInChI=1S/C17H30N6S/c1-12-21-22-16-8-7-13(11-23(12)16)10-19-17(18-2)20-14-5-4-6-15(9-14)24-3/h13-15H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyQJQTVUGGDWIJIY-UHFFFAOYSA-N
XLogP1.99
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 51.99
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

2-methyl-1-(2-methylcyclopropyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119159073
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158378
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158551
2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119158554
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530711
1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
CID 119154206
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111528129
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158201
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119146061
2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 119158135
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111997299
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (CID 119158695) is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is C/N=C(\NCC1CCc2nnc(C)n2C1)NC1CCCC(SC)C1.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The InChIKey is QJQTVUGGDWIJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6S/c1-12-21-22-16-8-7-13(11-23(12)16)10-19-17(18-2)20-14-5-4-6-15(9-14)24-3/h13-15H,4-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine has a molecular weight of 350.54 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is sourced from PubChem (CID 119158695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).