2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide

C14H12F2N2OS — CID 62786363

IUPAC2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Oc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H12F2N2OS/c1-7-3-8(2)18-14(12(7)13(17)20)19-11-5-9(15)4-10(16)6-11/h3-6H,1-2H3,(H2,17,20)
InChIKeyXUNWINYYFOBEJV-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.40
Rot. Bonds3

About 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide

2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 62786363) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID62786363
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Oc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H12F2N2OS/c1-7-3-8(2)18-14(12(7)13(17)20)19-11-5-9(15)4-10(16)6-11/h3-6H,1-2H3,(H2,17,20)
InChIKeyXUNWINYYFOBEJV-UHFFFAOYSA-N
XLogP3.40
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide (CID 62786363) is 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(Oc2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is XUNWINYYFOBEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c1-7-3-8(2)18-14(12(7)13(17)20)19-11-5-9(15)4-10(16)6-11/h3-6H,1-2H3,(H2,17,20).
What are the key properties of 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide?
2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 294.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 62786363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).