1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

C18H23FIN3O2S — CID 111027875

IUPAC1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCSc2ccc(F)cc2)c1.I
InChIInChI=1S/C18H22FN3O2S.HI/c1-23-14-6-9-17(24-2)16(12-14)22-18(20)21-10-3-11-25-15-7-4-13(19)5-8-15;/h4-9,12H,3,10-11H2,1-2H3,(H3,20,21,22);1H
InChIKeyLLNCEVJQPLREJB-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.37
Rot. Bonds8

About 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (PubChem CID 111027875) has the molecular formula C18H23FIN3O2S and a molecular weight of 491.37 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
PubChem CID111027875
Molecular FormulaC18H23FIN3O2S
Molecular Weight491.37 g/mol
Exact Mass491.05
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCSc2ccc(F)cc2)c1.I
InChIInChI=1S/C18H22FN3O2S.HI/c1-23-14-6-9-17(24-2)16(12-14)22-18(20)21-10-3-11-25-15-7-4-13(19)5-8-15;/h4-9,12H,3,10-11H2,1-2H3,(H3,20,21,22);1H
InChIKeyLLNCEVJQPLREJB-UHFFFAOYSA-N
XLogP4.37
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.37
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

1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058072
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111085042
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111097100
N-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2609676
1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032776
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
1-(2,5-dimethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111044812
2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (CID 111027875) is 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCCSc2ccc(F)cc2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The InChIKey is LLNCEVJQPLREJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S.HI/c1-23-14-6-9-17(24-2)16(12-14)22-18(20)21-10-3-11-25-15-7-4-13(19)5-8-15;/h4-9,12H,3,10-11H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111027875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).