2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide

C12H9BrFN3OS — CID 107548668

IUPAC2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Oc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H9BrFN3OS/c1-6-4-10(11(15)19)17-12(16-6)18-7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H2,15,19)
InChIKeyWEKCRUSZJZMELI-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.11
Rot. Bonds3

About 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide

2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107548668) has the molecular formula C12H9BrFN3OS and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide
PubChem CID107548668
Molecular FormulaC12H9BrFN3OS
Molecular Weight342.19 g/mol
Exact Mass340.96
IUPAC Name2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Oc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H9BrFN3OS/c1-6-4-10(11(15)19)17-12(16-6)18-7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H2,15,19)
InChIKeyWEKCRUSZJZMELI-UHFFFAOYSA-N
XLogP3.11
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.11
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

6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide
CID 107548608
2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548744
2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107555013
2-(4-bromo-3-fluorophenoxy)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
CID 77059488
6-(4-bromo-3-fluorophenoxy)pyridine-3-carbothioamide
CID 65203705
[2-(4-bromo-3-fluorophenoxy)pyrimidin-4-yl]methanamine
CID 107542699
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyrimidine-4-carbothioamide
CID 107548691
2-(2-ethylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548555
2-(4-bromophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554676
2-(4-bromo-3-fluorophenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 65203397
[4-(4-bromo-3-fluorophenoxy)-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine
CID 80925336
4-(4-bromo-3-fluorophenoxy)-6-hydrazinyl-N,N-dimethyl-1,3,5-triazin-2-amine
CID 80921724

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide (CID 107548668) is 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Oc2ccc(Br)c(F)c2)n1.
What is the InChIKey of 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is WEKCRUSZJZMELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3OS/c1-6-4-10(11(15)19)17-12(16-6)18-7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H2,15,19).
What are the key properties of 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide?
2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 342.19 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107548668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).