6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione

C13H19N3S — CID 106475616

IUPAC6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C13H19N3S/c1-8-5-12(17)15-13(14-8)9-6-10-3-4-11(7-9)16(10)2/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,15,17)
InChIKeyQPXHBAZEEUUAEC-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.79
Rot. Bonds1

About 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione

6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106475616) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106475616
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C13H19N3S/c1-8-5-12(17)15-13(14-8)9-6-10-3-4-11(7-9)16(10)2/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,15,17)
InChIKeyQPXHBAZEEUUAEC-UHFFFAOYSA-N
XLogP2.79
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-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

Related Compounds

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475100
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475356
2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione
CID 106475608
6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106475863
6-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106476117
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-6-thione
CID 106476369
5-ethyl-6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106476880
2-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477384
6-(methoxymethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106477639
6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477891
6-ethyl-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106478139
6-cyclopropyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106478393

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione (CID 106475616) is 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CC3CCC(C2)N3C)[nH]1.
What is the InChIKey of 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is QPXHBAZEEUUAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-8-5-12(17)15-13(14-8)9-6-10-3-4-11(7-9)16(10)2/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,15,17).
What are the key properties of 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione?
6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 249.38 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).