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

C12H8BrF3N2S — CID 106475735

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H8BrF3N2S/c1-6-4-10(19)18-11(17-6)8-3-2-7(13)5-9(8)12(14,15)16/h2-5H,1H3,(H,17,18,19)
InChIKeyKQUCGLKKVOCPHL-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.90
Rot. Bonds1

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

2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475735) has the molecular formula C12H8BrF3N2S and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475735
Molecular FormulaC12H8BrF3N2S
Molecular Weight349.18 g/mol
Exact Mass347.95
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H8BrF3N2S/c1-6-4-10(19)18-11(17-6)8-3-2-7(13)5-9(8)12(14,15)16/h2-5H,1H3,(H,17,18,19)
InChIKeyKQUCGLKKVOCPHL-UHFFFAOYSA-N
XLogP4.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.90
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-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione (CID 106475735) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is KQUCGLKKVOCPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2S/c1-6-4-10(19)18-11(17-6)8-3-2-7(13)5-9(8)12(14,15)16/h2-5H,1H3,(H,17,18,19).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione?
2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 349.18 g/mol, XLogP of 4.90, 1 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-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).