2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione

C11H13BrN2S — CID 106480781

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CC3CCC2C3)ncc1Br
InChIInChI=1S/C11H13BrN2S/c12-9-5-13-10(14-11(9)15)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H,13,14,15)
InChIKeyOARJKOGXDVSDGV-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.81
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione

2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione (PubChem CID 106480781) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione
PubChem CID106480781
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CC3CCC2C3)ncc1Br
InChIInChI=1S/C11H13BrN2S/c12-9-5-13-10(14-11(9)15)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H,13,14,15)
InChIKeyOARJKOGXDVSDGV-UHFFFAOYSA-N
XLogP3.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione (CID 106480781) is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione is S=c1[nH]c(C2CC3CCC2C3)ncc1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione?
The InChIKey is OARJKOGXDVSDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c12-9-5-13-10(14-11(9)15)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H,13,14,15).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione has a molecular weight of 285.21 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).