5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione

C10H11BrN2OS — CID 106480774

IUPAC5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CC3CCC2O3)ncc1Br
InChIInChI=1S/C10H11BrN2OS/c11-7-4-12-9(13-10(7)15)6-3-5-1-2-8(6)14-5/h4-6,8H,1-3H2,(H,12,13,15)
InChIKeyKDYMFTONBQSUPT-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.94
Rot. Bonds1

About 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione

5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106480774) has the molecular formula C10H11BrN2OS and a molecular weight of 287.18 g/mol. Its IUPAC name is 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106480774
Molecular FormulaC10H11BrN2OS
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CC3CCC2O3)ncc1Br
InChIInChI=1S/C10H11BrN2OS/c11-7-4-12-9(13-10(7)15)6-3-5-1-2-8(6)14-5/h4-6,8H,1-3H2,(H,12,13,15)
InChIKeyKDYMFTONBQSUPT-UHFFFAOYSA-N
XLogP2.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
CID 106476310
5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478985

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione (CID 106480774) is 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione is S=c1[nH]c(C2CC3CCC2O3)ncc1Br.
What is the InChIKey of 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is KDYMFTONBQSUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2OS/c11-7-4-12-9(13-10(7)15)6-3-5-1-2-8(6)14-5/h4-6,8H,1-3H2,(H,12,13,15).
What are the key properties of 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 287.18 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).