2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C15H24F2IN3OS — CID 111346058

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCSC.I
InChIInChI=1S/C15H23F2N3OS.HI/c1-3-18-15(19-7-8-22-2)20-10-12-5-4-6-13(9-12)21-11-14(16)17;/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyHCHKVXSLNHKWMP-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.37
Rot. Bonds9

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111346058) has the molecular formula C15H24F2IN3OS and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111346058
Molecular FormulaC15H24F2IN3OS
Molecular Weight459.34 g/mol
Exact Mass459.07
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCSC.I
InChIInChI=1S/C15H23F2N3OS.HI/c1-3-18-15(19-7-8-22-2)20-10-12-5-4-6-13(9-12)21-11-14(16)17;/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyHCHKVXSLNHKWMP-UHFFFAOYSA-N
XLogP3.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345295
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111228181
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344686
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474490
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406834
3-[2-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669867
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892506
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015600
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873008

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111346058) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCSC.I.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is HCHKVXSLNHKWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3OS.HI/c1-3-18-15(19-7-8-22-2)20-10-12-5-4-6-13(9-12)21-11-14(16)17;/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 459.34 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111346058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).