2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C17H23FIN3OS — CID 111970244

IUPAC2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C/N=C(\N)NCCc1cccs1)Oc1cccc(F)c1.I
InChIInChI=1S/C17H22FN3OS.HI/c1-2-14(22-15-6-3-5-13(18)11-15)12-21-17(19)20-9-8-16-7-4-10-23-16;/h3-7,10-11,14H,2,8-9,12H2,1H3,(H3,19,20,21);1H
InChIKeyLNGRMKLVHKWHJF-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.81
Rot. Bonds8

About 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111970244) has the molecular formula C17H23FIN3OS and a molecular weight of 463.36 g/mol. Its IUPAC name is 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111970244
Molecular FormulaC17H23FIN3OS
Molecular Weight463.36 g/mol
Exact Mass463.06
IUPAC Name2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C/N=C(\N)NCCc1cccs1)Oc1cccc(F)c1.I
InChIInChI=1S/C17H22FN3OS.HI/c1-2-14(22-15-6-3-5-13(18)11-15)12-21-17(19)20-9-8-16-7-4-10-23-16;/h3-7,10-11,14H,2,8-9,12H2,1H3,(H3,19,20,21);1H
InChIKeyLNGRMKLVHKWHJF-UHFFFAOYSA-N
XLogP3.81
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.81
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-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111800214
2-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111970141
1-[2-(3-fluorophenoxy)butyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111970194
2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111970238
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111085609
2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine
CID 97014177
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109475566
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111970244) is 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCC(C/N=C(\N)NCCc1cccs1)Oc1cccc(F)c1.I.
What is the InChIKey of 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LNGRMKLVHKWHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS.HI/c1-2-14(22-15-6-3-5-13(18)11-15)12-21-17(19)20-9-8-16-7-4-10-23-16;/h3-7,10-11,14H,2,8-9,12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111970244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).