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

C13H20FN3O2S — CID 111824706

IUPAC2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C13H20FN3O2S/c1-3-6-16-13(15)17-8-11-7-12(14)5-4-10(11)9-20(2,18)19/h4-5,7H,3,6,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyPCQNGCRUFPRVCP-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.18
Rot. Bonds6

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

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine (PubChem CID 111824706) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
PubChem CID111824706
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C13H20FN3O2S/c1-3-6-16-13(15)17-8-11-7-12(14)5-4-10(11)9-20(2,18)19/h4-5,7H,3,6,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyPCQNGCRUFPRVCP-UHFFFAOYSA-N
XLogP1.18
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.18
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'}

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Related Compounds

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111824705
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111824666
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111824690
1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824631
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111824622
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824671
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine (CID 111824706) is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine is CCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine?
The InChIKey is PCQNGCRUFPRVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-3-6-16-13(15)17-8-11-7-12(14)5-4-10(11)9-20(2,18)19/h4-5,7H,3,6,8-9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine?
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine has a molecular weight of 301.39 g/mol, XLogP of 1.18, 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-propylguanidine is sourced from PubChem (CID 111824706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).