1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine

C18H28FN3O2S — CID 109437045

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCOc2cccc(F)c2)C1
InChIInChI=1S/C18H28FN3O2S/c1-3-25(23)17-9-5-7-15(13-17)22-18(20-2)21-10-11-24-16-8-4-6-14(19)12-16/h4,6,8,12,15,17H,3,5,7,9-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyJJQPHOKKFYIIKV-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.45
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine

1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine (PubChem CID 109437045) has the molecular formula C18H28FN3O2S and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
PubChem CID109437045
Molecular FormulaC18H28FN3O2S
Molecular Weight369.51 g/mol
Exact Mass369.19
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCOc2cccc(F)c2)C1
InChIInChI=1S/C18H28FN3O2S/c1-3-25(23)17-9-5-7-15(13-17)22-18(20-2)21-10-11-24-16-8-4-6-14(19)12-16/h4,6,8,12,15,17H,3,5,7,9-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyJJQPHOKKFYIIKV-UHFFFAOYSA-N
XLogP2.45
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.45
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-cyclopentyl-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990204
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 109439467
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 109439771
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine (CID 109437045) is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCOc2cccc(F)c2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
The InChIKey is JJQPHOKKFYIIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2S/c1-3-25(23)17-9-5-7-15(13-17)22-18(20-2)21-10-11-24-16-8-4-6-14(19)12-16/h4,6,8,12,15,17H,3,5,7,9-11,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine has a molecular weight of 369.51 g/mol, XLogP of 2.45, 7 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-(3-fluorophenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 109437045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).