6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione

C13H13FN2S — CID 106476052

IUPAC6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(Cc2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H13FN2S/c1-2-11-8-13(17)16-12(15-11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16,17)
InChIKeyKOHCQWWINFNFBH-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.43
Rot. Bonds3

About 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione

6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106476052) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106476052
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(Cc2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H13FN2S/c1-2-11-8-13(17)16-12(15-11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16,17)
InChIKeyKOHCQWWINFNFBH-UHFFFAOYSA-N
XLogP3.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106476052) is 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione is CCc1cc(=S)nc(Cc2ccc(F)cc2)[nH]1.
What is the InChIKey of 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is KOHCQWWINFNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-2-11-8-13(17)16-12(15-11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16,17).
What are the key properties of 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 248.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).