3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide

C12H8BrFN2OS — CID 114672471

IUPAC3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Oc1cc(Br)ccc1F
InChIInChI=1S/C12H8BrFN2OS/c13-7-1-2-9(14)10(5-7)17-11-6-16-4-3-8(11)12(15)18/h1-6H,(H2,15,18)
InChIKeyLFBGPHGUBOWOFA-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.41
Rot. Bonds3

About 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide

3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide (PubChem CID 114672471) has the molecular formula C12H8BrFN2OS and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
PubChem CID114672471
Molecular FormulaC12H8BrFN2OS
Molecular Weight327.18 g/mol
Exact Mass325.95
IUPAC Name3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Oc1cc(Br)ccc1F
InChIInChI=1S/C12H8BrFN2OS/c13-7-1-2-9(14)10(5-7)17-11-6-16-4-3-8(11)12(15)18/h1-6H,(H2,15,18)
InChIKeyLFBGPHGUBOWOFA-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-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
4-(5-bromo-2-fluorophenoxy)pyridine-3-carboxylic acid
CID 114672079
6-(5-bromo-2-fluorophenoxy)isoquinolin-5-amine
CID 106948740
4-bromo-2-(5-bromo-2-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 114904369
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
3-(4-ethyl-2-methoxyphenoxy)pyridine-4-carbothioamide
CID 107664918
4-(5-bromo-2-fluorophenoxy)-2-chlorobenzamide
CID 114673153
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
3-(2-bromo-4-chloro-5-fluorophenoxy)-N'-hydroxypyridine-4-carboximidamide
CID 136730862
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
4-(5-bromo-2-fluorophenoxy)-3-fluoroaniline
CID 114671642

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
The IUPAC name of 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide (CID 114672471) is 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide is NC(=S)c1ccncc1Oc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
The InChIKey is LFBGPHGUBOWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2OS/c13-7-1-2-9(14)10(5-7)17-11-6-16-4-3-8(11)12(15)18/h1-6H,(H2,15,18).
What are the key properties of 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
3-(5-bromo-2-fluorophenoxy)pyridine-4-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 3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide is sourced from PubChem (CID 114672471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).