5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide

C12H7BrF2N2OS — CID 107098345

IUPAC5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2cc(Br)cc(F)c2F)cn1
InChIInChI=1S/C12H7BrF2N2OS/c13-6-3-8(14)11(15)10(4-6)18-7-1-2-9(12(16)19)17-5-7/h1-5H,(H2,16,19)
InChIKeyNAJNOFZCQCRIIX-UHFFFAOYSA-N
MW345.17 g/mol
LogP3.55
Rot. Bonds3

About 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide

5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide (PubChem CID 107098345) has the molecular formula C12H7BrF2N2OS and a molecular weight of 345.17 g/mol. Its IUPAC name is 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
PubChem CID107098345
Molecular FormulaC12H7BrF2N2OS
Molecular Weight345.17 g/mol
Exact Mass343.94
IUPAC Name5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2cc(Br)cc(F)c2F)cn1
InChIInChI=1S/C12H7BrF2N2OS/c13-6-3-8(14)11(15)10(4-6)18-7-1-2-9(12(16)19)17-5-7/h1-5H,(H2,16,19)
InChIKeyNAJNOFZCQCRIIX-UHFFFAOYSA-N
XLogP3.55
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide
CID 113321022
(1S)-1-[5-(5-bromo-2,3-difluorophenoxy)-2-pyridinyl]ethanol
CID 107100177
5-(2,4-dichlorophenoxy)pyridine-2-carbothioamide
CID 115488843
4-(5-bromo-2,3-difluorophenoxy)aniline
CID 107097389
2-(5-bromo-2,3-difluorophenoxy)ethanethioamide
CID 107098426
5-(4-chloro-2-methylphenoxy)pyridine-2-carbothioamide
CID 113321034
5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide
CID 115488880
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 107098392
5-(2-chlorophenoxy)pyridine-2-carbothioamide
CID 113321027
5-(3-methylphenoxy)pyridine-2-carbothioamide
CID 113321030
1-[5-(4-bromo-2-fluorophenoxy)-2-pyridinyl]ethanone
CID 83118902
5-(2-ethoxyphenoxy)pyridine-2-carbothioamide
CID 115488829

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide?
The IUPAC name of 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide (CID 107098345) is 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide?
The canonical SMILES for 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide is NC(=S)c1ccc(Oc2cc(Br)cc(F)c2F)cn1.
What is the InChIKey of 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide?
The InChIKey is NAJNOFZCQCRIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2OS/c13-6-3-8(14)11(15)10(4-6)18-7-1-2-9(12(16)19)17-5-7/h1-5H,(H2,16,19).
What are the key properties of 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide?
5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide has a molecular weight of 345.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide is sourced from PubChem (CID 107098345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).