N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C16H25FIN3OS — CID 119157111

IUPACN-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1SC)N1CCC(COC)C1.I
InChIInChI=1S/C16H24FN3OS.HI/c1-18-16(20-7-6-12(10-20)11-21-2)19-9-13-8-14(17)4-5-15(13)22-3;/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,19);1H
InChIKeyOELYCJGXWYLQBY-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.21
Rot. Bonds5

About N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119157111) has the molecular formula C16H25FIN3OS and a molecular weight of 453.37 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119157111
Molecular FormulaC16H25FIN3OS
Molecular Weight453.37 g/mol
Exact Mass453.07
IUPAC NameN-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1SC)N1CCC(COC)C1.I
InChIInChI=1S/C16H24FN3OS.HI/c1-18-16(20-7-6-12(10-20)11-21-2)19-9-13-8-14(17)4-5-15(13)22-3;/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,19);1H
InChIKeyOELYCJGXWYLQBY-UHFFFAOYSA-N
XLogP3.21
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.21
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

N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157007
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111736738
3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111737351
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735595
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
3-(methoxymethyl)-N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143459
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 119157111) is N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc(F)ccc1SC)N1CCC(COC)C1.I.
What is the InChIKey of N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OELYCJGXWYLQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3OS.HI/c1-18-16(20-7-6-12(10-20)11-21-2)19-9-13-8-14(17)4-5-15(13)22-3;/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,19);1H.
What are the key properties of N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119157111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).