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

C14H22N4S — CID 106475954

IUPAC6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C14H22N4S/c1-14(2,3)11-8-12(19)16-13(15-11)10-9-17-4-6-18(10)7-5-17/h8,10H,4-7,9H2,1-3H3,(H,15,16,19)
InChIKeyLVSODIJNWXWPCE-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.11
Rot. Bonds1

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

6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475954) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475954
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C14H22N4S/c1-14(2,3)11-8-12(19)16-13(15-11)10-9-17-4-6-18(10)7-5-17/h8,10H,4-7,9H2,1-3H3,(H,15,16,19)
InChIKeyLVSODIJNWXWPCE-UHFFFAOYSA-N
XLogP2.11
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (CID 106475954) is 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2CN3CCN2CC3)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is LVSODIJNWXWPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-14(2,3)11-8-12(19)16-13(15-11)10-9-17-4-6-18(10)7-5-17/h8,10H,4-7,9H2,1-3H3,(H,15,16,19).
What are the key properties of 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 278.42 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).