2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine

C13H18FN3O2S — CID 111824658

IUPAC2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C13H18FN3O2S/c1-3-6-16-13(15)17-8-11-7-12(14)5-4-10(11)9-20(2,18)19/h3-5,7H,1,6,8-9H2,2H3,(H3,15,16,17)
InChIKeyMTZWLZJVCXKRNM-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.96
Rot. Bonds6

About 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine (PubChem CID 111824658) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
PubChem CID111824658
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C13H18FN3O2S/c1-3-6-16-13(15)17-8-11-7-12(14)5-4-10(11)9-20(2,18)19/h3-5,7H,1,6,8-9H2,2H3,(H3,15,16,17)
InChIKeyMTZWLZJVCXKRNM-UHFFFAOYSA-N
XLogP0.96
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111824690
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111824705
1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111824666
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111824622
1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824631
1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824671
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-prop-2-enylguanidine
CID 120602824
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine
CID 111456477
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111456476
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 110914558

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine (CID 111824658) is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine?
The InChIKey is MTZWLZJVCXKRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-3-6-16-13(15)17-8-11-7-12(14)5-4-10(11)9-20(2,18)19/h3-5,7H,1,6,8-9H2,2H3,(H3,15,16,17).
What are the key properties of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine?
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine has a molecular weight of 299.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 111824658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).