1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C17H22FN3O2S2 — CID 109446447

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCc1sccc1C
InChIInChI=1S/C17H22FN3O2S2/c1-12-6-7-24-16(12)10-21-17(19-2)20-9-14-8-15(18)5-4-13(14)11-25(3,22)23/h4-8H,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyCWMGICJNPUFRKL-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.61
Rot. Bonds6

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 109446447) has the molecular formula C17H22FN3O2S2 and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID109446447
Molecular FormulaC17H22FN3O2S2
Molecular Weight383.51 g/mol
Exact Mass383.11
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCc1sccc1C
InChIInChI=1S/C17H22FN3O2S2/c1-12-6-7-24-16(12)10-21-17(19-2)20-9-14-8-15(18)5-4-13(14)11-25(3,22)23/h4-8H,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyCWMGICJNPUFRKL-UHFFFAOYSA-N
XLogP2.61
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[2-(2,4-dimethylphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445071
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109446015
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-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
CID 109446199
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445468
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 109446447) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCc1sccc1C.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is CWMGICJNPUFRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S2/c1-12-6-7-24-16(12)10-21-17(19-2)20-9-14-8-15(18)5-4-13(14)11-25(3,22)23/h4-8H,9-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 383.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 109446447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).