2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

C14H20N2S — CID 106478100

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC2C3)nc(=S)c1C
InChIInChI=1S/C14H20N2S/c1-3-12-8(2)14(17)16-13(15-12)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyJKTRFPLFEKYCOX-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.91
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478100) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478100
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC2C3)nc(=S)c1C
InChIInChI=1S/C14H20N2S/c1-3-12-8(2)14(17)16-13(15-12)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyJKTRFPLFEKYCOX-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.91
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-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475570
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
5-ethyl-2-(4-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476831
5-ethyl-6-methyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476911
5-ethyl-6-methyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477015
5-ethyl-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106477016
2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477096
2-(3-ethylcyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477266

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478100) is 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(C2CC3CCC2C3)nc(=S)c1C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is JKTRFPLFEKYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-3-12-8(2)14(17)16-13(15-12)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 248.39 g/mol, XLogP of 3.91, 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-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).