1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide

C17H27FIN3O2S — CID 109444718

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/C)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C17H26FN3O2S.HI/c1-4-5-12-9-16(12)21-17(19-2)20-10-14-8-15(18)7-6-13(14)11-24(3,22)23;/h6-8,12,16H,4-5,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyZHEMFZHKATVBGX-UHFFFAOYSA-N
MW483.39 g/mol
LogP2.84
Rot. Bonds7

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide (PubChem CID 109444718) has the molecular formula C17H27FIN3O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
PubChem CID109444718
Molecular FormulaC17H27FIN3O2S
Molecular Weight483.39 g/mol
Exact Mass483.09
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/C)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C17H26FN3O2S.HI/c1-4-5-12-9-16(12)21-17(19-2)20-10-14-8-15(18)7-6-13(14)11-24(3,22)23;/h6-8,12,16H,4-5,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyZHEMFZHKATVBGX-UHFFFAOYSA-N
XLogP2.84
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.84
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'}

Analyze 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109444884
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445048
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
CID 109444413
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109445916
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-(4-cyclopentylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446422
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444826

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide (CID 109444718) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide is CCCC1CC1N/C(=N/C)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The InChIKey is ZHEMFZHKATVBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2S.HI/c1-4-5-12-9-16(12)21-17(19-2)20-10-14-8-15(18)7-6-13(14)11-24(3,22)23;/h6-8,12,16H,4-5,9-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 109444718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).