5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione

C12H19BrN2S — CID 106479500

IUPAC5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H19BrN2S/c1-11(2,3)8-7(13)9(16)15-10(14-8)12(4,5)6/h1-6H3,(H,14,15,16)
InChIKeyJBDHXDAZAILHQK-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.50
Rot. Bonds

About 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione

5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione (PubChem CID 106479500) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione
PubChem CID106479500
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H19BrN2S/c1-11(2,3)8-7(13)9(16)15-10(14-8)12(4,5)6/h1-6H3,(H,14,15,16)
InChIKeyJBDHXDAZAILHQK-UHFFFAOYSA-N
XLogP4.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 54.50
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

5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530
5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479558
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480027
2,6-ditert-butyl-1H-pyrimidine-4-thione
CID 106475807
2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476826
2-tert-butyl-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478088
5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione
CID 106478977
5-bromo-2-tert-butyl-6-propyl-1H-pyrimidine-4-thione
CID 106479234
5-bromo-2,6-dipropyl-1H-pyrimidine-4-thione
CID 106479257
5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 106479281
5-bromo-2-cyclopropyl-6-propyl-1H-pyrimidine-4-thione
CID 106479308
5-bromo-2-(1-methylcyclopropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479327

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione (CID 106479500) is 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione?
The InChIKey is JBDHXDAZAILHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-11(2,3)8-7(13)9(16)15-10(14-8)12(4,5)6/h1-6H3,(H,14,15,16).
What are the key properties of 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione?
5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione has a molecular weight of 303.27 g/mol, XLogP of 4.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).