1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C14H23FIN3O2S — CID 111824631

IUPAC1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C14H22FN3O2S.HI/c1-4-18(5-2)14(16)17-9-12-8-13(15)7-6-11(12)10-21(3,19)20;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17);1H
InChIKeyDBZYAOHKTYPXJO-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.14
Rot. Bonds6

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

1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111824631) has the molecular formula C14H23FIN3O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111824631
Molecular FormulaC14H23FIN3O2S
Molecular Weight443.33 g/mol
Exact Mass443.05
IUPAC Name1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C14H22FN3O2S.HI/c1-4-18(5-2)14(16)17-9-12-8-13(15)7-6-11(12)10-21(3,19)20;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17);1H
InChIKeyDBZYAOHKTYPXJO-UHFFFAOYSA-N
XLogP2.14
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
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
1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
1,1-diethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111044977
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111824690
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
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-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
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 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111824631) is 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DBZYAOHKTYPXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S.HI/c1-4-18(5-2)14(16)17-9-12-8-13(15)7-6-11(12)10-21(3,19)20;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17);1H.
What are the key properties of 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111824631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).