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

C10H14N4S — CID 106476468

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C10H14N4S/c15-9-1-2-11-10(12-9)8-7-13-3-5-14(8)6-4-13/h1-2,8H,3-7H2,(H,11,12,15)
InChIKeyGJPVONXOVKUZFD-UHFFFAOYSA-N
MW222.32 g/mol
LogP0.81
Rot. Bonds1

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

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476468) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476468
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C10H14N4S/c15-9-1-2-11-10(12-9)8-7-13-3-5-14(8)6-4-13/h1-2,8H,3-7H2,(H,11,12,15)
InChIKeyGJPVONXOVKUZFD-UHFFFAOYSA-N
XLogP0.81
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 50.81
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

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475700
2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106476402
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
CID 106476487
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
CID 106480927

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione (CID 106476468) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione is S=c1ccnc(C2CN3CCN2CC3)[nH]1.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is GJPVONXOVKUZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c15-9-1-2-11-10(12-9)8-7-13-3-5-14(8)6-4-13/h1-2,8H,3-7H2,(H,11,12,15).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 222.32 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).