1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C14H23FIN3O2S — CID 111844628

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C14H22FN3O2S.HI/c1-11-5-6-12(9-13(11)15)10-18-14(16-2)17-7-4-8-21(3,19)20;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJQNQAUOEFCZEJA-UHFFFAOYSA-N
MW443.33 g/mol
LogP1.85
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111844628) has the molecular formula C14H23FIN3O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111844628
Molecular FormulaC14H23FIN3O2S
Molecular Weight443.33 g/mol
Exact Mass443.05
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C14H22FN3O2S.HI/c1-11-5-6-12(9-13(11)15)10-18-14(16-2)17-7-4-8-21(3,19)20;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJQNQAUOEFCZEJA-UHFFFAOYSA-N
XLogP1.85
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845859
methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111846420
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111846547
1-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111846603
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853032
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111846654
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111844628) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is C/N=C(\NCCCS(C)(=O)=O)NCc1ccc(C)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is JQNQAUOEFCZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S.HI/c1-11-5-6-12(9-13(11)15)10-18-14(16-2)17-7-4-8-21(3,19)20;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111844628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).