5-bromo-6-tert-butyl-1H-pyrimidine-4-thione

C8H11BrN2S — CID 106479604

IUPAC5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]cnc(=S)c1Br
InChIInChI=1S/C8H11BrN2S/c1-8(2,3)6-5(9)7(12)11-4-10-6/h4H,1-3H3,(H,10,11,12)
InChIKeyWACLKIJSDMLBEH-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.20
Rot. Bonds

About 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106479604) has the molecular formula C8H11BrN2S and a molecular weight of 247.16 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106479604
Molecular FormulaC8H11BrN2S
Molecular Weight247.16 g/mol
Exact Mass245.98
IUPAC Name5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]cnc(=S)c1Br
InChIInChI=1S/C8H11BrN2S/c1-8(2,3)6-5(9)7(12)11-4-10-6/h4H,1-3H3,(H,10,11,12)
InChIKeyWACLKIJSDMLBEH-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Tert-butyl-5-fluoro-3,4-dihydropyrimidine-4-thione
CID 168017627
6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 94076922
6-tert-butyl-1H-pyrimidine-4-thione
CID 106475912
5-bromo-6-propyl-1H-pyrimidine-4-thione
CID 106479345
5-bromo-6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106479529
5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479847
5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480106
5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481138
5-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106517881

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (CID 106479604) is 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]cnc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is WACLKIJSDMLBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S/c1-8(2,3)6-5(9)7(12)11-4-10-6/h4H,1-3H3,(H,10,11,12).
What are the key properties of 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 247.16 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).