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

C6H4BrCl3N2S — CID 165467156

IUPAC5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1Br
InChIInChI=1S/C6H4BrCl3N2S/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13)
InChIKeyXJPQIJMZKLNMTA-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.04
Rot. Bonds

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

5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (PubChem CID 165467156) has the molecular formula C6H4BrCl3N2S and a molecular weight of 322.44 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
PubChem CID165467156
Molecular FormulaC6H4BrCl3N2S
Molecular Weight322.44 g/mol
Exact Mass319.83
IUPAC Name5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1Br
InChIInChI=1S/C6H4BrCl3N2S/c1-2-3(7)4(13)12-5(11-2)6(8,9)10/h1H3,(H,11,12,13)
InChIKeyXJPQIJMZKLNMTA-UHFFFAOYSA-N
XLogP4.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479072
5-bromo-2,6-dimethyl-1H-pyrimidine-4-thione
CID 121602256
5-bromo-2-(chloromethyl)-6-methyl-1H-pyrimidine-4-thione
CID 121602258
5-Bromo-6-ethyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165467160
5,6-Dimethyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165955176

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (CID 165467156) is 5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The InChIKey is XJPQIJMZKLNMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrCl3N2S/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-(trichloromethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione has a molecular weight of 322.44 g/mol, XLogP of 4.04, 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-(trichloromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 165467156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).