2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C13H12BrFN2S — CID 106475504

IUPAC2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2cc(F)cc(Br)c2)[nH]1
InChIInChI=1S/C13H12BrFN2S/c1-7(2)11-6-12(18)17-13(16-11)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3,(H,16,17,18)
InChIKeyOYAFRGBKYPOSBR-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.83
Rot. Bonds2

About 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475504) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475504
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2cc(F)cc(Br)c2)[nH]1
InChIInChI=1S/C13H12BrFN2S/c1-7(2)11-6-12(18)17-13(16-11)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3,(H,16,17,18)
InChIKeyOYAFRGBKYPOSBR-UHFFFAOYSA-N
XLogP4.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.83
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-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475504) is 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(-c2cc(F)cc(Br)c2)[nH]1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OYAFRGBKYPOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c1-7(2)11-6-12(18)17-13(16-11)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 327.22 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).