1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine

C13H19F2N3O2S — CID 111902871

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)NCc1cc(F)ccc1F
InChIInChI=1S/C13H19F2N3O2S/c1-3-21(19,20)7-6-17-13(16-2)18-9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyPQNDUMMNCBOTOS-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.06
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine

1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine (PubChem CID 111902871) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
PubChem CID111902871
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)NCc1cc(F)ccc1F
InChIInChI=1S/C13H19F2N3O2S/c1-3-21(19,20)7-6-17-13(16-2)18-9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyPQNDUMMNCBOTOS-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

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111902403
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111902140
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111902108
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215657
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111902642
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine (CID 111902871) is 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine is CCS(=O)(=O)CCN/C(=N\C)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine?
The InChIKey is PQNDUMMNCBOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-3-21(19,20)7-6-17-13(16-2)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 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine?
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine 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 1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine is sourced from PubChem (CID 111902871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).