5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione

C12H16BrN3S — CID 106480830

IUPAC5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
SMILESCN1C2CCC1CC(c1ncc(Br)c(=S)[nH]1)C2
InChIInChI=1S/C12H16BrN3S/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17)
InChIKeyTVXFRRPBSUPYNG-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.24
Rot. Bonds1

About 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione

5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione (PubChem CID 106480830) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
PubChem CID106480830
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
SMILESCN1C2CCC1CC(c1ncc(Br)c(=S)[nH]1)C2
InChIInChI=1S/C12H16BrN3S/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17)
InChIKeyTVXFRRPBSUPYNG-UHFFFAOYSA-N
XLogP3.24
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione (CID 106480830) is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione is CN1C2CCC1CC(c1ncc(Br)c(=S)[nH]1)C2.
What is the InChIKey of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
The InChIKey is TVXFRRPBSUPYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione has a molecular weight of 314.25 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).