1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine

C13H27N3O2S — CID 109439009

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCOC)C1
InChIInChI=1S/C13H27N3O2S/c1-4-19(17)12-7-5-6-11(10-12)16-13(14-2)15-8-9-18-3/h11-12H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyXDKBAZIWJALCED-UHFFFAOYSA-N
MW289.44 g/mol
LogP0.88
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine

1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 109439009) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID109439009
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCOC)C1
InChIInChI=1S/C13H27N3O2S/c1-4-19(17)12-7-5-6-11(10-12)16-13(14-2)15-8-9-18-3/h11-12H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyXDKBAZIWJALCED-UHFFFAOYSA-N
XLogP0.88
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109440050
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-(3-cyclohexyloxypropyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441172
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109440028
propan-2-yl 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 109436973

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine (CID 109439009) is 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCOC)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is XDKBAZIWJALCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-4-19(17)12-7-5-6-11(10-12)16-13(14-2)15-8-9-18-3/h11-12H,4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine?
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 289.44 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 109439009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).