4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide

C14H12BrFN2OS — CID 81331605

IUPAC4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(Oc2cc(F)cc(Br)c2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H12BrFN2OS/c1-7-3-12(13(14(17)20)8(2)18-7)19-11-5-9(15)4-10(16)6-11/h3-6H,1-2H3,(H2,17,20)
InChIKeyADJTVCHQEFKPHN-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.03
Rot. Bonds3

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

4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81331605) has the molecular formula C14H12BrFN2OS and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81331605
Molecular FormulaC14H12BrFN2OS
Molecular Weight355.23 g/mol
Exact Mass353.98
IUPAC Name4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(Oc2cc(F)cc(Br)c2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H12BrFN2OS/c1-7-3-12(13(14(17)20)8(2)18-7)19-11-5-9(15)4-10(16)6-11/h3-6H,1-2H3,(H2,17,20)
InChIKeyADJTVCHQEFKPHN-UHFFFAOYSA-N
XLogP4.03
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.03
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

4-(3-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide
CID 81054224
2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide
CID 81332264
4-(2,5-dimethylpyrazol-3-yl)oxy-2,6-dimethylpyridine-3-carbothioamide
CID 81346758
2,6-dimethyl-4-(4-propylphenoxy)pyridine-3-carbothioamide
CID 81035299
2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 62786363
4-(1-ethylpyrazol-4-yl)oxy-2,6-dimethylpyridine-3-carbothioamide
CID 116801309
4-(3-bromo-5-fluorophenoxy)-6-methylpyrimidin-2-amine
CID 81326185
2,6-dimethyl-4-[(2-methyl-3-pyridinyl)oxy]pyridine-3-carbothioamide
CID 81054092
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
2-(3-bromo-5-fluorophenoxy)-4,6-dimethylpyridine-3-carboximidamide
CID 81332133
4-(3-bromophenoxy)-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide
CID 81054592
2-(3-bromo-5-fluorophenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 81331677

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide (CID 81331605) is 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(Oc2cc(F)cc(Br)c2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is ADJTVCHQEFKPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2OS/c1-7-3-12(13(14(17)20)8(2)18-7)19-11-5-9(15)4-10(16)6-11/h3-6H,1-2H3,(H2,17,20).
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide?
4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 355.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81331605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).