5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide

C12H8BrFN2OS — CID 113321022

IUPAC5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H8BrFN2OS/c13-9-5-7(14)1-4-11(9)17-8-2-3-10(12(15)18)16-6-8/h1-6H,(H2,15,18)
InChIKeyLPMSXUSCXICFQK-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.41
Rot. Bonds3

About 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide

5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide (PubChem CID 113321022) has the molecular formula C12H8BrFN2OS and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide
PubChem CID113321022
Molecular FormulaC12H8BrFN2OS
Molecular Weight327.18 g/mol
Exact Mass325.95
IUPAC Name5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H8BrFN2OS/c13-9-5-7(14)1-4-11(9)17-8-2-3-10(12(15)18)16-6-8/h1-6H,(H2,15,18)
InChIKeyLPMSXUSCXICFQK-UHFFFAOYSA-N
XLogP3.41
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
CID 107098345
1-[5-(2-bromo-4-fluorophenoxy)-2-pyridinyl]ethanol
CID 83125031
5-(2,4-dichlorophenoxy)pyridine-2-carbothioamide
CID 115488843
5-(2-chlorophenoxy)pyridine-2-carbothioamide
CID 113321027
5-(4-chloro-2-methylphenoxy)pyridine-2-carbothioamide
CID 113321034
5-(2-ethoxyphenoxy)pyridine-2-carbothioamide
CID 115488829
4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 63881141
5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide
CID 115488880
5-(2-bromo-4-fluorophenoxy)pyridin-3-amine
CID 104536311
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
1-[5-(2-bromo-4-fluorophenoxy)-2-pyridinyl]-N-methylpropan-1-amine
CID 115939916

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide?
The IUPAC name of 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide (CID 113321022) is 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide?
The canonical SMILES for 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide is NC(=S)c1ccc(Oc2ccc(F)cc2Br)cn1.
What is the InChIKey of 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide?
The InChIKey is LPMSXUSCXICFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2OS/c13-9-5-7(14)1-4-11(9)17-8-2-3-10(12(15)18)16-6-8/h1-6H,(H2,15,18).
What are the key properties of 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide?
5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide has a molecular weight of 327.18 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide is sourced from PubChem (CID 113321022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).