2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine

C13H19F2N3O2S — CID 111902205

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCS(C)(=O)=O
InChIInChI=1S/C13H19F2N3O2S/c1-3-16-13(17-6-7-21(2,19)20)18-9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyHXNFDEWFXQJSNC-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.06
Rot. Bonds6

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111902205) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111902205
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCS(C)(=O)=O
InChIInChI=1S/C13H19F2N3O2S/c1-3-16-13(17-6-7-21(2,19)20)18-9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyHXNFDEWFXQJSNC-UHFFFAOYSA-N
XLogP1.06
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.06
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'}

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111901681
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111903056
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111901691
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine (CID 111902205) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCCS(C)(=O)=O.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is HXNFDEWFXQJSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-3-16-13(17-6-7-21(2,19)20)18-9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 319.38 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111902205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).