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

C10H12N2OS — CID 106476310

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CC3CCC2O3)[nH]1
InChIInChI=1S/C10H12N2OS/c14-9-3-4-11-10(12-9)7-5-6-1-2-8(7)13-6/h3-4,6-8H,1-2,5H2,(H,11,12,14)
InChIKeyHVBYDQZVWRLEDM-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.17
Rot. Bonds1

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

2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476310) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476310
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CC3CCC2O3)[nH]1
InChIInChI=1S/C10H12N2OS/c14-9-3-4-11-10(12-9)7-5-6-1-2-8(7)13-6/h3-4,6-8H,1-2,5H2,(H,11,12,14)
InChIKeyHVBYDQZVWRLEDM-UHFFFAOYSA-N
XLogP2.17
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.17
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

6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106475562
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
CID 106480774

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione (CID 106476310) is 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione is S=c1ccnc(C2CC3CCC2O3)[nH]1.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is HVBYDQZVWRLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c14-9-3-4-11-10(12-9)7-5-6-1-2-8(7)13-6/h3-4,6-8H,1-2,5H2,(H,11,12,14).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione?
2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 208.29 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).