5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C6H4BrF3N2S — CID 165476020

IUPAC5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C6H4BrF3N2S/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13)
InChIKeyVPYYSXLRYVYBTG-UHFFFAOYSA-N
MW273.08 g/mol
LogP3.23
Rot. Bonds

About 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 165476020) has the molecular formula C6H4BrF3N2S and a molecular weight of 273.08 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID165476020
Molecular FormulaC6H4BrF3N2S
Molecular Weight273.08 g/mol
Exact Mass271.92
IUPAC Name5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C6H4BrF3N2S/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13)
InChIKeyVPYYSXLRYVYBTG-UHFFFAOYSA-N
XLogP3.23
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 53.23
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-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 165476020) is 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(C(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is VPYYSXLRYVYBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2S/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13).
What are the key properties of 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 273.08 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 165476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).