5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione

C12H10BrFN2S — CID 106479842

IUPAC5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ccc(F)cc2)nc(=S)c1Br
InChIInChI=1S/C12H10BrFN2S/c1-2-9-10(13)12(17)16-11(15-9)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyNOYZHXVXVBYDKZ-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.27
Rot. Bonds2

About 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106479842) has the molecular formula C12H10BrFN2S and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
PubChem CID106479842
Molecular FormulaC12H10BrFN2S
Molecular Weight313.19 g/mol
Exact Mass311.97
IUPAC Name5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ccc(F)cc2)nc(=S)c1Br
InChIInChI=1S/C12H10BrFN2S/c1-2-9-10(13)12(17)16-11(15-9)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyNOYZHXVXVBYDKZ-UHFFFAOYSA-N
XLogP4.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.27
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 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione (CID 106479842) is 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione is CCc1[nH]c(-c2ccc(F)cc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is NOYZHXVXVBYDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2S/c1-2-9-10(13)12(17)16-11(15-9)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 313.19 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).