1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

C18H23FN4O2S — CID 109446015

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)n1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C18H23FN4O2S/c1-13-5-4-6-17(23-13)11-22-18(20-2)21-10-15-9-16(19)8-7-14(15)12-26(3,24)25/h4-9H,10-12H2,1-3H3,(H2,20,21,22)
InChIKeySZFAMKMSHNCOGX-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.94
Rot. Bonds6

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 109446015) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
PubChem CID109446015
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)n1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C18H23FN4O2S/c1-13-5-4-6-17(23-13)11-22-18(20-2)21-10-15-9-16(19)8-7-14(15)12-26(3,24)25/h4-9H,10-12H2,1-3H3,(H2,20,21,22)
InChIKeySZFAMKMSHNCOGX-UHFFFAOYSA-N
XLogP1.94
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.94
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-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 109444441
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109446447
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445734
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine
CID 109445633
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111233083
1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445167

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 109446015) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is C/N=C(\NCc1cccc(C)n1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The InChIKey is SZFAMKMSHNCOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-13-5-4-6-17(23-13)11-22-18(20-2)21-10-15-9-16(19)8-7-14(15)12-26(3,24)25/h4-9H,10-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 378.47 g/mol, XLogP of 1.94, 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-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 109446015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).