2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C12H17F3IN3O3S — CID 111067181

IUPAC2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCS(=O)(=O)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C12H16F3N3O3S.HI/c1-22(19,20)8-2-7-17-11(16)18-9-3-5-10(6-4-9)21-12(13,14)15;/h3-6H,2,7-8H2,1H3,(H3,16,17,18);1H
InChIKeyXNQRERRYNDKZQV-UHFFFAOYSA-N
MW467.25 g/mol
LogP2.36
Rot. Bonds6

About 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111067181) has the molecular formula C12H17F3IN3O3S and a molecular weight of 467.25 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111067181
Molecular FormulaC12H17F3IN3O3S
Molecular Weight467.25 g/mol
Exact Mass467.00
IUPAC Name2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCS(=O)(=O)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C12H16F3N3O3S.HI/c1-22(19,20)8-2-7-17-11(16)18-9-3-5-10(6-4-9)21-12(13,14)15;/h3-6H,2,7-8H2,1H3,(H3,16,17,18);1H
InChIKeyXNQRERRYNDKZQV-UHFFFAOYSA-N
XLogP2.36
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111810051
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111067181) is 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CS(=O)(=O)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is XNQRERRYNDKZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S.HI/c1-22(19,20)8-2-7-17-11(16)18-9-3-5-10(6-4-9)21-12(13,14)15;/h3-6H,2,7-8H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 467.25 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111067181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).