6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide

C13H11BrN2O2S — CID 104707183

IUPAC6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide
SMILESCOc1ccc(Oc2cccc(C(N)=S)n2)c(Br)c1
InChIInChI=1S/C13H11BrN2O2S/c1-17-8-5-6-11(9(14)7-8)18-12-4-2-3-10(16-12)13(15)19/h2-7H,1H3,(H2,15,19)
InChIKeyOLXLWFSOGVIQIA-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.28
Rot. Bonds4

About 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide

6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide (PubChem CID 104707183) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide
PubChem CID104707183
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide
SMILESCOc1ccc(Oc2cccc(C(N)=S)n2)c(Br)c1
InChIInChI=1S/C13H11BrN2O2S/c1-17-8-5-6-11(9(14)7-8)18-12-4-2-3-10(16-12)13(15)19/h2-7H,1H3,(H2,15,19)
InChIKeyOLXLWFSOGVIQIA-UHFFFAOYSA-N
XLogP3.28
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[6-(2-bromo-4-methoxyphenoxy)-2-pyridinyl]methanamine
CID 113443515
6-(2-methoxy-4-methylphenoxy)pyridine-2-carbothioamide
CID 64595504
6-(5-bromo-2-methylphenoxy)pyridine-2-carbothioamide
CID 107283847
6-(2-methylphenoxy)pyridine-2-carbothioamide
CID 64596092
6-(6-bromonaphthalen-2-yl)oxypyridine-2-carbothioamide
CID 64594328
6-(2-bromo-4-methoxyphenoxy)-N-tert-butylpyridin-2-amine
CID 104708310
[6-(2-bromo-4-methoxyphenoxy)pyridazin-3-yl]methanamine
CID 104708330
6-[3-(methoxymethyl)phenoxy]pyridine-2-carbothioamide
CID 64593563
6-(3-fluorophenoxy)pyridine-2-carbothioamide
CID 64593749
[2-bromo-6-(2-bromo-4-methoxyphenoxy)phenyl]methanamine
CID 114880011
6-pyridin-3-yloxypyridine-2-carbothioamide
CID 64594143
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide?
The IUPAC name of 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide (CID 104707183) is 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide?
The canonical SMILES for 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide is COc1ccc(Oc2cccc(C(N)=S)n2)c(Br)c1.
What is the InChIKey of 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide?
The InChIKey is OLXLWFSOGVIQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-17-8-5-6-11(9(14)7-8)18-12-4-2-3-10(16-12)13(15)19/h2-7H,1H3,(H2,15,19).
What are the key properties of 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide?
6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide has a molecular weight of 339.21 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide is sourced from PubChem (CID 104707183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).