5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione

C11H9FN2OS — CID 106514298

IUPAC5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1ccccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C11H9FN2OS/c1-15-9-5-3-2-4-7(9)10-8(12)6-13-11(16)14-10/h2-6H,1H3,(H,13,14,16)
InChIKeyLAUZJPNRUNFCIQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.95
Rot. Bonds2

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

5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione (PubChem CID 106514298) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione
PubChem CID106514298
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1ccccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C11H9FN2OS/c1-15-9-5-3-2-4-7(9)10-8(12)6-13-11(16)14-10/h2-6H,1H3,(H,13,14,16)
InChIKeyLAUZJPNRUNFCIQ-UHFFFAOYSA-N
XLogP2.95
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.95
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 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione (CID 106514298) is 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione is COc1ccccc1-c1[nH]c(=S)ncc1F.
What is the InChIKey of 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione?
The InChIKey is LAUZJPNRUNFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c1-15-9-5-3-2-4-7(9)10-8(12)6-13-11(16)14-10/h2-6H,1H3,(H,13,14,16).
What are the key properties of 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione?
5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione has a molecular weight of 236.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106514298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).