6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione

C15H22N4S — CID 106481945

IUPAC6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(C2CN3CCN2CC3)n1
InChIInChI=1S/C15H22N4S/c20-14-9-12(11-3-1-2-4-11)16-15(17-14)13-10-18-5-7-19(13)8-6-18/h9,11,13H,1-8,10H2,(H,16,17,20)
InChIKeyBPWNECUNFUKQTO-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.47
Rot. Bonds2

About 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione

6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106481945) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106481945
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(C2CN3CCN2CC3)n1
InChIInChI=1S/C15H22N4S/c20-14-9-12(11-3-1-2-4-11)16-15(17-14)13-10-18-5-7-19(13)8-6-18/h9,11,13H,1-8,10H2,(H,16,17,20)
InChIKeyBPWNECUNFUKQTO-UHFFFAOYSA-N
XLogP2.47
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
CID 106481923
6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106475954
6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106481822
6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106481851
2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
CID 115926420
6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
CID 106482034
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
6-cyclopentyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482015
methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate
CID 106481835
6-cyclopentyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106481818
6-cyclopropyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrimidine-4-thione
CID 106478570
2-cyclobutyl-6-methyl-1H-pyrimidine-4-thione
CID 106475707

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (CID 106481945) is 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is S=c1cc(C2CCCC2)[nH]c(C2CN3CCN2CC3)n1.
What is the InChIKey of 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is BPWNECUNFUKQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c20-14-9-12(11-3-1-2-4-11)16-15(17-14)13-10-18-5-7-19(13)8-6-18/h9,11,13H,1-8,10H2,(H,16,17,20).
What are the key properties of 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 290.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).