6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione

C13H13FN2S — CID 106476226

IUPAC6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2ccc(C)c(F)c2)[nH]1
InChIInChI=1S/C13H13FN2S/c1-3-10-7-12(17)16-13(15-10)9-5-4-8(2)11(14)6-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyNFIOZUVBPRBTPW-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.82
Rot. Bonds2

About 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione

6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106476226) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
PubChem CID106476226
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2ccc(C)c(F)c2)[nH]1
InChIInChI=1S/C13H13FN2S/c1-3-10-7-12(17)16-13(15-10)9-5-4-8(2)11(14)6-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyNFIOZUVBPRBTPW-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.82
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-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 94076931
2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 94077004
2-(4-fluoro-3-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475223
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
6-(3-fluoro-4-methylphenyl)-2-methyl-1H-pyrimidine-4-thione
CID 106520272
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479156
2-(3-fluoro-5-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475058
6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106476250
2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476257
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477596

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione (CID 106476226) is 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(-c2ccc(C)c(F)c2)[nH]1.
What is the InChIKey of 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is NFIOZUVBPRBTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-3-10-7-12(17)16-13(15-10)9-5-4-8(2)11(14)6-9/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 248.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).