1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine

C16H26FN3O2S2 — CID 109445479

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(C)SC
InChIInChI=1S/C16H26FN3O2S2/c1-5-18-16(19-9-12(2)23-3)20-10-14-8-15(17)7-6-13(14)11-24(4,21)22/h6-8,12H,5,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyIAJQBGOFQFVGHQ-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.18
Rot. Bonds8

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine (PubChem CID 109445479) has the molecular formula C16H26FN3O2S2 and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
PubChem CID109445479
Molecular FormulaC16H26FN3O2S2
Molecular Weight375.54 g/mol
Exact Mass375.15
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(C)SC
InChIInChI=1S/C16H26FN3O2S2/c1-5-18-16(19-9-12(2)23-3)20-10-14-8-15(17)7-6-13(14)11-24(4,21)22/h6-8,12H,5,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyIAJQBGOFQFVGHQ-UHFFFAOYSA-N
XLogP2.18
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.18
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-methyl-3-(2-methylsulfanylpropyl)guanidine
CID 109445633
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109445303
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 109444604
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445262
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109446038
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine (CID 109445479) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(C)SC.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine?
The InChIKey is IAJQBGOFQFVGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2S2/c1-5-18-16(19-9-12(2)23-3)20-10-14-8-15(17)7-6-13(14)11-24(4,21)22/h6-8,12H,5,9-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine has a molecular weight of 375.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 109445479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).