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

C14H20N2OS — CID 106481279

IUPAC6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(C2CC3CCC2O3)[nH]1
InChIInChI=1S/C14H20N2OS/c1-8(2)5-9-6-13(18)16-14(15-9)11-7-10-3-4-12(11)17-10/h6,8,10-12H,3-5,7H2,1-2H3,(H,15,16,18)
InChIKeyLYADBJJVTLIWAC-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.37
Rot. Bonds3

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

6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106481279) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106481279
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(C2CC3CCC2O3)[nH]1
InChIInChI=1S/C14H20N2OS/c1-8(2)5-9-6-13(18)16-14(15-9)11-7-10-3-4-12(11)17-10/h6,8,10-12H,3-5,7H2,1-2H3,(H,15,16,18)
InChIKeyLYADBJJVTLIWAC-UHFFFAOYSA-N
XLogP3.37
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.37
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (CID 106481279) is 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(C2CC3CCC2O3)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is LYADBJJVTLIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-8(2)5-9-6-13(18)16-14(15-9)11-7-10-3-4-12(11)17-10/h6,8,10-12H,3-5,7H2,1-2H3,(H,15,16,18).
What are the key properties of 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 264.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).