2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione

C5H4ClFN2S — CID 121364232

IUPAC2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(Cl)nc(=S)c1F
InChIInChI=1S/C5H4ClFN2S/c1-2-3(7)4(10)9-5(6)8-2/h1H3,(H,8,9,10)
InChIKeyXUORPXKWVWTDCC-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.24
Rot. Bonds

About 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione

2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione (PubChem CID 121364232) has the molecular formula C5H4ClFN2S and a molecular weight of 178.62 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione
PubChem CID121364232
Molecular FormulaC5H4ClFN2S
Molecular Weight178.62 g/mol
Exact Mass177.98
IUPAC Name2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(Cl)nc(=S)c1F
InChIInChI=1S/C5H4ClFN2S/c1-2-3(7)4(10)9-5(6)8-2/h1H3,(H,8,9,10)
InChIKeyXUORPXKWVWTDCC-UHFFFAOYSA-N
XLogP2.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.24
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

5-Fluoro-6-methylpyrimidine-4-thiol
CID 108150601
2-chloro-6-methyl-1H-pyrimidine-4-thione
CID 144648806
5-Amino-2-chloro-6-methylpyrimidine-4-thiol
CID 108138463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione (CID 121364232) is 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(Cl)nc(=S)c1F.
What is the InChIKey of 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XUORPXKWVWTDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClFN2S/c1-2-3(7)4(10)9-5(6)8-2/h1H3,(H,8,9,10).
What are the key properties of 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione?
2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 178.62 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 121364232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).