2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione

C13H18N2S — CID 106476071

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C13H18N2S/c1-2-10-7-12(16)15-13(14-10)11-6-8-3-4-9(11)5-8/h7-9,11H,2-6H2,1H3,(H,14,15,16)
InChIKeyBIZHYRLBIOXIDF-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.61
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476071) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476071
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C13H18N2S/c1-2-10-7-12(16)15-13(14-10)11-6-8-3-4-9(11)5-8/h7-9,11H,2-6H2,1H3,(H,14,15,16)
InChIKeyBIZHYRLBIOXIDF-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-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-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475061
2-(4-propan-2-ylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475128
2-(3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475152
2-(3-ethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475279
2-(4-ethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475310
2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475318
6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475386
2-cyclohexyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475407
2-(3-methylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475415
2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475453
6-propan-2-yl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475491
2-(3-ethylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475492

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476071) is 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CC3CCC2C3)[nH]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is BIZHYRLBIOXIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-2-10-7-12(16)15-13(14-10)11-6-8-3-4-9(11)5-8/h7-9,11H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 234.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).