3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide

C11H7ClFN3OS — CID 114264253

IUPAC3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1cc(F)ccc1Cl
InChIInChI=1S/C11H7ClFN3OS/c12-7-2-1-6(13)5-8(7)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18)
InChIKeyMHFYLJVTTAADTP-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide

3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide (PubChem CID 114264253) has the molecular formula C11H7ClFN3OS and a molecular weight of 283.72 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
PubChem CID114264253
Molecular FormulaC11H7ClFN3OS
Molecular Weight283.72 g/mol
Exact Mass283.00
IUPAC Name3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1cc(F)ccc1Cl
InChIInChI=1S/C11H7ClFN3OS/c12-7-2-1-6(13)5-8(7)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18)
InChIKeyMHFYLJVTTAADTP-UHFFFAOYSA-N
XLogP2.70
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenoxy)pyrazine-2-carbothioamide
CID 55102759
3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
CID 62684473
5-chloro-2-(2-chloro-5-fluorophenoxy)pyridine-3-carboxamide
CID 141112105
2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
CID 114264252
3-(5-fluoro-2-methylphenoxy)pyridine-2-carbothioamide
CID 102981785
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
[3-chloro-2-(2-chloro-5-fluorophenoxy)-4-pyridinyl]methanamine
CID 114264198
3-(2-chloro-5-methylphenoxy)pyrazine-2-carboximidamide
CID 62685074
3-(2-bromo-4-fluorophenoxy)pyrazine-2-carboxamide
CID 55103097
3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
CID 55161140
3-(2-methylquinolin-8-yl)oxypyrazine-2-carbothioamide
CID 62683637
3-(4-methylphenoxy)pyrazine-2-carbothioamide
CID 62684134

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide (CID 114264253) is 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide is NC(=S)c1nccnc1Oc1cc(F)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide?
The InChIKey is MHFYLJVTTAADTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3OS/c12-7-2-1-6(13)5-8(7)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18).
What are the key properties of 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide?
3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide has a molecular weight of 283.72 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 114264253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).