2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione

C14H12BrF3N2S — CID 106475483

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C14H12BrF3N2S/c1-7(2)11-6-12(21)20-13(19-11)9-4-3-8(15)5-10(9)14(16,17)18/h3-7H,1-2H3,(H,19,20,21)
InChIKeyXRBPGMBLSHLZIJ-UHFFFAOYSA-N
MW377.23 g/mol
LogP5.71
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione

2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475483) has the molecular formula C14H12BrF3N2S and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475483
Molecular FormulaC14H12BrF3N2S
Molecular Weight377.23 g/mol
Exact Mass375.99
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C14H12BrF3N2S/c1-7(2)11-6-12(21)20-13(19-11)9-4-3-8(15)5-10(9)14(16,17)18/h3-7H,1-2H3,(H,19,20,21)
InChIKeyXRBPGMBLSHLZIJ-UHFFFAOYSA-N
XLogP5.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.23
LogP ≤ 55.71
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-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475483) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is XRBPGMBLSHLZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2S/c1-7(2)11-6-12(21)20-13(19-11)9-4-3-8(15)5-10(9)14(16,17)18/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 377.23 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).