6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione

C12H11FN2OS — CID 106520545

IUPAC6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
SMILESCOc1cccc(-c2[nH]c(=S)ncc2C)c1F
InChIInChI=1S/C12H11FN2OS/c1-7-6-14-12(17)15-11(7)8-4-3-5-9(16-2)10(8)13/h3-6H,1-2H3,(H,14,15,17)
InChIKeyXDXSQXBEHLXRAZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.26
Rot. Bonds2

About 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione

6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione (PubChem CID 106520545) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
PubChem CID106520545
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
SMILESCOc1cccc(-c2[nH]c(=S)ncc2C)c1F
InChIInChI=1S/C12H11FN2OS/c1-7-6-14-12(17)15-11(7)8-4-3-5-9(16-2)10(8)13/h3-6H,1-2H3,(H,14,15,17)
InChIKeyXDXSQXBEHLXRAZ-UHFFFAOYSA-N
XLogP3.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.26
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

5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
CID 106514804
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559
5-fluoro-6-(2-methylphenyl)-1H-pyrimidine-2-thione
CID 106514472
6-(2-fluoro-3-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106520553
5-(2-fluoro-3-methoxyphenyl)-1H-pyrimidine-6-thione
CID 106520508
5-fluoro-2-(2-fluoro-3-methoxyphenyl)pyridine
CID 50961650
6-(2-fluoro-3-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106520556
5-(2-fluoro-3-methoxyphenyl)-3-methylpyridin-2-amine
CID 83170169
5-methyl-6-(2-methylthiophen-3-yl)-1H-pyrimidine-2-thione
CID 106522744
3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione
CID 106520541
4-(2-fluoro-3-methoxyphenyl)-2,6-dimethylbenzaldehyde
CID 172876946
4-(2-fluoro-3-methoxyphenyl)-1H-pyrazol-5-amine
CID 117295549

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione (CID 106520545) is 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione is COc1cccc(-c2[nH]c(=S)ncc2C)c1F.
What is the InChIKey of 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
The InChIKey is XDXSQXBEHLXRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-7-6-14-12(17)15-11(7)8-4-3-5-9(16-2)10(8)13/h3-6H,1-2H3,(H,14,15,17).
What are the key properties of 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione has a molecular weight of 250.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 106520545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).