2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C15H24BrFIN3S — CID 111629017

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCCCCSC.I
InChIInChI=1S/C15H23BrFN3S.HI/c1-3-18-15(19-8-4-5-9-21-2)20-11-12-6-7-13(16)14(17)10-12;/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPDGHEWCDEJGBLQ-UHFFFAOYSA-N
MW504.25 g/mol
LogP4.40
Rot. Bonds8

About 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629017) has the molecular formula C15H24BrFIN3S and a molecular weight of 504.25 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629017
Molecular FormulaC15H24BrFIN3S
Molecular Weight504.25 g/mol
Exact Mass502.99
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCCCCSC.I
InChIInChI=1S/C15H23BrFN3S.HI/c1-3-18-15(19-8-4-5-9-21-2)20-11-12-6-7-13(16)14(17)10-12;/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPDGHEWCDEJGBLQ-UHFFFAOYSA-N
XLogP4.40
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.25
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404306
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629221
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344902
2-[(4-bromo-3-fluorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280773
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110943927
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111833479
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626165
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629017) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)c(F)c1)NCCCCSC.I.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is PDGHEWCDEJGBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3S.HI/c1-3-18-15(19-8-4-5-9-21-2)20-11-12-6-7-13(16)14(17)10-12;/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 504.25 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).