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

C13H21FIN3O2S — CID 111824705

IUPAC2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C13H20FN3O2S.HI/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);1H
InChIKeyLSCCXFZNYNOSIV-UHFFFAOYSA-N
MW429.30 g/mol
LogP1.80
Rot. Bonds6

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

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide (PubChem CID 111824705) has the molecular formula C13H21FIN3O2S and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
PubChem CID111824705
Molecular FormulaC13H21FIN3O2S
Molecular Weight429.30 g/mol
Exact Mass429.04
IUPAC Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C13H20FN3O2S.HI/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);1H
InChIKeyLSCCXFZNYNOSIV-UHFFFAOYSA-N
XLogP1.80
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 51.80
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111824666
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111824690
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
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide (CID 111824705) is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The InChIKey is LSCCXFZNYNOSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S.HI/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);1H.
What are the key properties of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide has a molecular weight of 429.30 g/mol, XLogP of 1.80, 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;hydroiodide is sourced from PubChem (CID 111824705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).