2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide

C14H12BrFN2OS — CID 107536782

IUPAC2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(SC)cc2)c(F)c1Br
InChIInChI=1S/C14H12BrFN2OS/c1-20-9-4-2-8(3-5-9)19-11-7-6-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H3,17,18)
InChIKeyZKCSZLNTDYKRIP-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.39
Rot. Bonds4

About 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide

2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide (PubChem CID 107536782) has the molecular formula C14H12BrFN2OS and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide
PubChem CID107536782
Molecular FormulaC14H12BrFN2OS
Molecular Weight355.23 g/mol
Exact Mass353.98
IUPAC Name2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(SC)cc2)c(F)c1Br
InChIInChI=1S/C14H12BrFN2OS/c1-20-9-4-2-8(3-5-9)19-11-7-6-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H3,17,18)
InChIKeyZKCSZLNTDYKRIP-UHFFFAOYSA-N
XLogP4.39
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.39
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'}

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Related Compounds

2-bromo-4-(4-bromophenoxy)-3-fluorobenzenecarboximidamide
CID 107536654
2-bromo-3-fluoro-4-(4-fluorophenoxy)benzenecarboximidamide
CID 107536662
2-bromo-4-(3-bromo-4-fluorophenoxy)-3-fluorobenzenecarboximidamide
CID 107536819
2-bromo-3-fluoro-4-methoxybenzenecarboximidamide
CID 107536678
2-bromo-3-fluoro-4-(2-methoxyphenoxy)benzenecarboximidamide
CID 107536667
2-bromo-4-(3-ethoxyphenoxy)-3-fluorobenzenecarboximidamide
CID 107536771
2-bromo-4-[(5-bromo-3-pyridinyl)oxy]-3-fluorobenzenecarboximidamide
CID 107536790
2-bromo-3-fluoro-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 107536673
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
2-bromo-3-fluoro-4-(3-methoxypropoxy)benzenecarboximidamide
CID 107536748
2-bromo-3-fluoro-4-(2-hydroxyethoxy)benzenecarboximidamide
CID 107536715
2-bromo-3-fluoro-4-(3-hydroxypropoxy)benzenecarboximidamide
CID 107536735

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide (CID 107536782) is 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2ccc(SC)cc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide?
The InChIKey is ZKCSZLNTDYKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2OS/c1-20-9-4-2-8(3-5-9)19-11-7-6-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H3,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide?
2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide has a molecular weight of 355.23 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-methylsulfanylphenoxy)benzenecarboximidamide is sourced from PubChem (CID 107536782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).