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

C13H12BrFN2S — CID 106479256

IUPAC5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2cccc(F)c2)nc(=S)c1Br
InChIInChI=1S/C13H12BrFN2S/c1-2-4-10-11(14)13(18)17-12(16-10)8-5-3-6-9(15)7-8/h3,5-7H,2,4H2,1H3,(H,16,17,18)
InChIKeyWXPBSEXBBQSELE-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.66
Rot. Bonds3

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

5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479256) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479256
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2cccc(F)c2)nc(=S)c1Br
InChIInChI=1S/C13H12BrFN2S/c1-2-4-10-11(14)13(18)17-12(16-10)8-5-3-6-9(15)7-8/h3,5-7H,2,4H2,1H3,(H,16,17,18)
InChIKeyWXPBSEXBBQSELE-UHFFFAOYSA-N
XLogP4.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.66
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-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479256) is 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(-c2cccc(F)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is WXPBSEXBBQSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c1-2-4-10-11(14)13(18)17-12(16-10)8-5-3-6-9(15)7-8/h3,5-7H,2,4H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 327.22 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).