2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione

C15H22N2S — CID 106475821

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C15H22N2S/c1-15(2,3)12-8-13(18)17-14(16-12)11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyVTACQPGDCZWRMJ-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.34
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106475821) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106475821
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C15H22N2S/c1-15(2,3)12-8-13(18)17-14(16-12)11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyVTACQPGDCZWRMJ-UHFFFAOYSA-N
XLogP4.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475061
2-(3-ethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475279
2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475318
2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475453
2-(3-ethylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475492
2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475570
6-tert-butyl-2-(4-ethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475813
6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475890
6-tert-butyl-2-cyclohexyl-1H-pyrimidine-4-thione
CID 106475906
6-tert-butyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475913
6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475920
6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475961

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione (CID 106475821) is 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2CC3CCC2C3)[nH]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is VTACQPGDCZWRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-15(2,3)12-8-13(18)17-14(16-12)11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,16,17,18).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 262.42 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).