5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione

C13H13FN2OS — CID 106519313

IUPAC5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione
SMILESCC(C)Oc1ccccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C13H13FN2OS/c1-8(2)17-11-6-4-3-5-9(11)12-10(14)7-15-13(18)16-12/h3-8H,1-2H3,(H,15,16,18)
InChIKeyZCXZKNODGNGNDA-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.73
Rot. Bonds3

About 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione

5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione (PubChem CID 106519313) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione
PubChem CID106519313
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione
SMILESCC(C)Oc1ccccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C13H13FN2OS/c1-8(2)17-11-6-4-3-5-9(11)12-10(14)7-15-13(18)16-12/h3-8H,1-2H3,(H,15,16,18)
InChIKeyZCXZKNODGNGNDA-UHFFFAOYSA-N
XLogP3.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione (CID 106519313) is 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione is CC(C)Oc1ccccc1-c1[nH]c(=S)ncc1F.
What is the InChIKey of 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione?
The InChIKey is ZCXZKNODGNGNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-8(2)17-11-6-4-3-5-9(11)12-10(14)7-15-13(18)16-12/h3-8H,1-2H3,(H,15,16,18).
What are the key properties of 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione?
5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione has a molecular weight of 264.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106519313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).