5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione

C11H17BrN2S — CID 106479552

IUPAC5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C11H17BrN2S/c1-6(2)9-13-8(11(3,4)5)7(12)10(15)14-9/h6H,1-5H3,(H,13,14,15)
InChIKeyXINXFBJHNJDKCY-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.32
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106479552) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106479552
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C11H17BrN2S/c1-6(2)9-13-8(11(3,4)5)7(12)10(15)14-9/h6H,1-5H3,(H,13,14,15)
InChIKeyXINXFBJHNJDKCY-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.32
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-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479763
5-bromo-6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479788
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480027
5-bromo-6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480054
5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481063
5-bromo-6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839738
5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
6-Ethyl-2-isopropyl-5-methyl-pyrimidine-4-thiol
CID 94077030

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106479552) is 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is XINXFBJHNJDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-6(2)9-13-8(11(3,4)5)7(12)10(15)14-9/h6H,1-5H3,(H,13,14,15).
What are the key properties of 5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 289.24 g/mol, XLogP of 4.32, 1 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-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).