1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C14H23FIN3O2S — CID 111824637

IUPAC1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C14H22FN3O2S.HI/c1-14(2,3)18-13(16)17-8-11-7-12(15)6-5-10(11)9-21(4,19)20;/h5-7H,8-9H2,1-4H3,(H3,16,17,18);1H
InChIKeyFBZYMEXBOJGENM-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.19
Rot. Bonds4

About 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111824637) has the molecular formula C14H23FIN3O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111824637
Molecular FormulaC14H23FIN3O2S
Molecular Weight443.33 g/mol
Exact Mass443.05
IUPAC Name1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C14H22FN3O2S.HI/c1-14(2,3)18-13(16)17-8-11-7-12(15)6-5-10(11)9-21(4,19)20;/h5-7H,8-9H2,1-4H3,(H3,16,17,18);1H
InChIKeyFBZYMEXBOJGENM-UHFFFAOYSA-N
XLogP2.19
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.19
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;hydroiodide
CID 111824705
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
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-octylguanidine
CID 111824666
1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824671
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-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111044974
3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109446038

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111824637) is 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FBZYMEXBOJGENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S.HI/c1-14(2,3)18-13(16)17-8-11-7-12(15)6-5-10(11)9-21(4,19)20;/h5-7H,8-9H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111824637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).