2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide

C12H8ClFN2OS — CID 79520433

IUPAC2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Oc1cncc(Cl)c1
InChIInChI=1S/C12H8ClFN2OS/c13-7-4-8(6-16-5-7)17-10-3-1-2-9(14)11(10)12(15)18/h1-6H,(H2,15,18)
InChIKeyKYXIRBUOROUKEB-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.30
Rot. Bonds3

About 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide

2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide (PubChem CID 79520433) has the molecular formula C12H8ClFN2OS and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide
PubChem CID79520433
Molecular FormulaC12H8ClFN2OS
Molecular Weight282.73 g/mol
Exact Mass282.00
IUPAC Name2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Oc1cncc(Cl)c1
InChIInChI=1S/C12H8ClFN2OS/c13-7-4-8(6-16-5-7)17-10-3-1-2-9(14)11(10)12(15)18/h1-6H,(H2,15,18)
InChIKeyKYXIRBUOROUKEB-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-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519511
2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519334
3-chloro-5-(2,6-difluorophenoxy)pyridine
CID 141409360
2-bromo-6-[(5-chloro-3-pyridinyl)oxy]benzenecarboximidamide
CID 114884097
2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide
CID 64600403
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
2-[(5-chloro-3-pyridinyl)oxy]-3-fluorobenzoic acid
CID 64601752
2-fluoro-6-pyridin-3-yloxybenzenecarboximidamide
CID 79522129
6-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbothioamide
CID 64600208
2-(4-chlorophenoxy)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519262
2-[(5-chloro-3-pyridinyl)oxy]-6-(4-fluorophenoxy)pyridine
CID 18784502

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide (CID 79520433) is 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1Oc1cncc(Cl)c1.
What is the InChIKey of 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide?
The InChIKey is KYXIRBUOROUKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2OS/c13-7-4-8(6-16-5-7)17-10-3-1-2-9(14)11(10)12(15)18/h1-6H,(H2,15,18).
What are the key properties of 2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide?
2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide 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-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79520433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).