6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione

C11H14N2OS — CID 106475562

IUPAC6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CC3CCC2O3)[nH]1
InChIInChI=1S/C11H14N2OS/c1-6-4-10(15)13-11(12-6)8-5-7-2-3-9(8)14-7/h4,7-9H,2-3,5H2,1H3,(H,12,13,15)
InChIKeyFKADYOKZMWWOTR-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.48
Rot. Bonds1

About 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione

6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475562) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475562
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CC3CCC2O3)[nH]1
InChIInChI=1S/C11H14N2OS/c1-6-4-10(15)13-11(12-6)8-5-7-2-3-9(8)14-7/h4,7-9H,2-3,5H2,1H3,(H,12,13,15)
InChIKeyFKADYOKZMWWOTR-UHFFFAOYSA-N
XLogP2.48
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.48
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)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475311
6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476064
2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
CID 106476310
5,6-dimethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476588
6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106477593
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477843
6-ethyl-5-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478094
5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478985
5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479743
6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106481279
6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106481808
2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 113838896

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (CID 106475562) is 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CC3CCC2O3)[nH]1.
What is the InChIKey of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is FKADYOKZMWWOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-6-4-10(15)13-11(12-6)8-5-7-2-3-9(8)14-7/h4,7-9H,2-3,5H2,1H3,(H,12,13,15).
What are the key properties of 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 222.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).