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

C11H16N4S — CID 106475700

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C11H16N4S/c1-8-6-10(16)13-11(12-8)9-7-14-2-4-15(9)5-3-14/h6,9H,2-5,7H2,1H3,(H,12,13,16)
InChIKeyVPROFIKMFFDKST-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.12
Rot. Bonds1

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

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475700) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475700
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C11H16N4S/c1-8-6-10(16)13-11(12-8)9-7-14-2-4-15(9)5-3-14/h6,9H,2-5,7H2,1H3,(H,12,13,16)
InChIKeyVPROFIKMFFDKST-UHFFFAOYSA-N
XLogP1.12
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.12
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-propyl-1H-pyrimidine-4-thione
CID 106475193
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475446
2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475646
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475718
6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106475954
2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476147
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
CID 106476468
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476723
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476973
6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106478487
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479129
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481419

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106475700) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CN3CCN2CC3)[nH]1.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is VPROFIKMFFDKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-8-6-10(16)13-11(12-8)9-7-14-2-4-15(9)5-3-14/h6,9H,2-5,7H2,1H3,(H,12,13,16).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 236.34 g/mol, XLogP of 1.12, 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)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).