2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H17F3IN3O2S — CID 111809859

IUPAC2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCS(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O2S.HI/c17-16(18,19)24-13-8-6-12(7-9-13)22-15(20)21-10-11-25(23)14-4-2-1-3-5-14;/h1-9H,10-11H2,(H3,20,21,22);1H
InChIKeyHVLADDZUMAJXLC-UHFFFAOYSA-N
MW499.30 g/mol
LogP3.74
Rot. Bonds6

About 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111809859) has the molecular formula C16H17F3IN3O2S and a molecular weight of 499.30 g/mol. Its IUPAC name is 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111809859
Molecular FormulaC16H17F3IN3O2S
Molecular Weight499.30 g/mol
Exact Mass499.00
IUPAC Name2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCS(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O2S.HI/c17-16(18,19)24-13-8-6-12(7-9-13)22-15(20)21-10-11-25(23)14-4-2-1-3-5-14;/h1-9H,10-11H2,(H3,20,21,22);1H
InChIKeyHVLADDZUMAJXLC-UHFFFAOYSA-N
XLogP3.74
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.30
LogP ≤ 53.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111809859) is 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CCS(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is HVLADDZUMAJXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S.HI/c17-16(18,19)24-13-8-6-12(7-9-13)22-15(20)21-10-11-25(23)14-4-2-1-3-5-14;/h1-9H,10-11H2,(H3,20,21,22);1H.
What are the key properties of 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 499.30 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111809859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).