2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide

C12H8ClFN2OS — CID 63880027

IUPAC2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN2OS/c13-9-6-7(3-4-10(9)14)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)
InChIKeyPYRJZQHHNBGVFS-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.30
Rot. Bonds3

About 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide

2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide (PubChem CID 63880027) has the molecular formula C12H8ClFN2OS and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide
PubChem CID63880027
Molecular FormulaC12H8ClFN2OS
Molecular Weight282.73 g/mol
Exact Mass282.00
IUPAC Name2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN2OS/c13-9-6-7(3-4-10(9)14)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)
InChIKeyPYRJZQHHNBGVFS-UHFFFAOYSA-N
XLogP3.30
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.30
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

2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 2774902
2-(4-chloro-3-fluorophenoxy)pyridine-3-carboximidamide
CID 82716806
2-(3-chloro-4-fluorophenoxy)pyrimidine
CID 5045020
3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
CID 62684473
2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide
CID 65126643
2-(3-bromo-4-fluorophenoxy)-3-chloropyridine
CID 83234949
2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
2-(2-methoxyphenoxy)pyridine-3-carbothioamide
CID 24702703
2-(4-chlorophenoxy)pyridine-3-carboxylic acid
CID 609454
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
3-(3-chloro-4-fluorophenoxy)pyrazine-2-carbonitrile
CID 55220356
2-(3-chloro-4-fluorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67367227

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide (CID 63880027) is 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide is NC(=S)c1cccnc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide?
The InChIKey is PYRJZQHHNBGVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2OS/c13-9-6-7(3-4-10(9)14)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18).
What are the key properties of 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide?
2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide has a molecular weight of 282.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide is sourced from PubChem (CID 63880027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).