2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione

C11H8BrFN2S — CID 106475759

IUPAC2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(-c2ccc(F)c(Br)c2)[nH]1
InChIInChI=1S/C11H8BrFN2S/c1-6-4-10(16)15-11(14-6)7-2-3-9(13)8(12)5-7/h2-5H,1H3,(H,14,15,16)
InChIKeyQCNSBVARQSJHJO-UHFFFAOYSA-N
MW299.17 g/mol
LogP4.02
Rot. Bonds1

About 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione

2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475759) has the molecular formula C11H8BrFN2S and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475759
Molecular FormulaC11H8BrFN2S
Molecular Weight299.17 g/mol
Exact Mass297.96
IUPAC Name2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(-c2ccc(F)c(Br)c2)[nH]1
InChIInChI=1S/C11H8BrFN2S/c1-6-4-10(16)15-11(14-6)7-2-3-9(13)8(12)5-7/h2-5H,1H3,(H,14,15,16)
InChIKeyQCNSBVARQSJHJO-UHFFFAOYSA-N
XLogP4.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 54.02
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 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475759) is 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(-c2ccc(F)c(Br)c2)[nH]1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is QCNSBVARQSJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2S/c1-6-4-10(16)15-11(14-6)7-2-3-9(13)8(12)5-7/h2-5H,1H3,(H,14,15,16).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 299.17 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).