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

C15H20N2OS — CID 106481808

IUPAC6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(C2CC3CCC2O3)n1
InChIInChI=1S/C15H20N2OS/c19-14-8-12(9-3-1-2-4-9)16-15(17-14)11-7-10-5-6-13(11)18-10/h8-11,13H,1-7H2,(H,16,17,19)
InChIKeyFUWZZVZBOBDLDN-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.83
Rot. Bonds2

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

6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106481808) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106481808
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(C2CC3CCC2O3)n1
InChIInChI=1S/C15H20N2OS/c19-14-8-12(9-3-1-2-4-9)16-15(17-14)11-7-10-5-6-13(11)18-10/h8-11,13H,1-7H2,(H,16,17,19)
InChIKeyFUWZZVZBOBDLDN-UHFFFAOYSA-N
XLogP3.83
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.83
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-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106475562
6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476064
5,6-dimethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476588
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477336
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
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478602
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479241
5-bromo-6-tert-butyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479507
5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479743
5-bromo-6-cyclopropyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106480262

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (CID 106481808) is 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is S=c1cc(C2CCCC2)[nH]c(C2CC3CCC2O3)n1.
What is the InChIKey of 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is FUWZZVZBOBDLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c19-14-8-12(9-3-1-2-4-9)16-15(17-14)11-7-10-5-6-13(11)18-10/h8-11,13H,1-7H2,(H,16,17,19).
What are the key properties of 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 276.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).