5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C15H16BrFN2S — CID 106481027

IUPAC5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(Cc2ccc(F)cc2)nc(=S)c1Br
InChIInChI=1S/C15H16BrFN2S/c1-9(2)7-12-14(16)15(20)19-13(18-12)8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyFEIMIKQKZVUZSN-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.83
Rot. Bonds4

About 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481027) has the molecular formula C15H16BrFN2S and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481027
Molecular FormulaC15H16BrFN2S
Molecular Weight355.28 g/mol
Exact Mass354.02
IUPAC Name5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(Cc2ccc(F)cc2)nc(=S)c1Br
InChIInChI=1S/C15H16BrFN2S/c1-9(2)7-12-14(16)15(20)19-13(18-12)8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyFEIMIKQKZVUZSN-UHFFFAOYSA-N
XLogP4.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
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 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481027) is 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(Cc2ccc(F)cc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is FEIMIKQKZVUZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2S/c1-9(2)7-12-14(16)15(20)19-13(18-12)8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 355.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).