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

C12H16N2S — CID 106475570

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C12H16N2S/c1-7-4-11(15)14-12(13-7)10-6-8-2-3-9(10)5-8/h4,8-10H,2-3,5-6H2,1H3,(H,13,14,15)
InChIKeyXSHCDPJCDFPHKJ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.35
Rot. Bonds1

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

2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475570) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475570
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C12H16N2S/c1-7-4-11(15)14-12(13-7)10-6-8-2-3-9(10)5-8/h4,8-10H,2-3,5-6H2,1H3,(H,13,14,15)
InChIKeyXSHCDPJCDFPHKJ-UHFFFAOYSA-N
XLogP3.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475061
2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475318
2-(4-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475560
6-methyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475642
6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475665
2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475743
2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475782
2-(2-bicyclo[2.2.1]heptanyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106475821
2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476071
2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476595
2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478100
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
CID 106478992

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475570) is 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CC3CCC2C3)[nH]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XSHCDPJCDFPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-7-4-11(15)14-12(13-7)10-6-8-2-3-9(10)5-8/h4,8-10H,2-3,5-6H2,1H3,(H,13,14,15).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 220.34 g/mol, XLogP of 3.35, 1 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-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).