6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione

C11H8ClFN2S — CID 106521056

IUPAC6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc(F)c(Cl)c2)[nH]cnc1=S
InChIInChI=1S/C11H8ClFN2S/c1-6-10(14-5-15-11(6)16)7-2-3-9(13)8(12)4-7/h2-5H,1H3,(H,14,15,16)
InChIKeyYSTLUIQDFQQKGJ-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.91
Rot. Bonds1

About 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione

6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106521056) has the molecular formula C11H8ClFN2S and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106521056
Molecular FormulaC11H8ClFN2S
Molecular Weight254.72 g/mol
Exact Mass254.01
IUPAC Name6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc(F)c(Cl)c2)[nH]cnc1=S
InChIInChI=1S/C11H8ClFN2S/c1-6-10(14-5-15-11(6)16)7-2-3-9(13)8(12)4-7/h2-5H,1H3,(H,14,15,16)
InChIKeyYSTLUIQDFQQKGJ-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106520005
6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106521028
5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione
CID 106522084
5-methyl-6-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106514473
6-(3,4-dichlorophenyl)-5-fluoro-1H-pyrimidine-2-thione
CID 106516337
5-(3-chloro-4-fluorophenyl)-2-methyl-1H-imidazole
CID 116883867
5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione
CID 106523099
5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 82878925
5-methyl-6-(1,2-thiazol-3-yl)-1H-pyrimidine-4-thione
CID 130840982
4-(3-chloro-4-fluorophenyl)-2-methyl-1,3-thiazole
CID 116967860
4-(3-chloro-4-fluorophenyl)-1H-pyridazine-6-thione
CID 106521078
2-(3-chloro-4-fluorophenyl)pyridine
CID 11644141

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione (CID 106521056) is 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione is Cc1c(-c2ccc(F)c(Cl)c2)[nH]cnc1=S.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is YSTLUIQDFQQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2S/c1-6-10(14-5-15-11(6)16)7-2-3-9(13)8(12)4-7/h2-5H,1H3,(H,14,15,16).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 254.72 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).