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

C14H20N2S — CID 106475061

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C14H20N2S/c1-2-3-11-8-13(17)16-14(15-11)12-7-9-4-5-10(12)6-9/h8-10,12H,2-7H2,1H3,(H,15,16,17)
InChIKeyUQMACNQEJMCBKC-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.00
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475061) 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-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475061
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CC3CCC2C3)[nH]1
InChIInChI=1S/C14H20N2S/c1-2-3-11-8-13(17)16-14(15-11)12-7-9-4-5-10(12)6-9/h8-10,12H,2-7H2,1H3,(H,15,16,17)
InChIKeyUQMACNQEJMCBKC-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.00
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-(4-propan-2-ylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475128
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149
2-(3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475152
2-(3-methylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475159
2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475200
6-propyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475237
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-(3-ethylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475492
2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475570

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475061) is 2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2CC3CCC2C3)[nH]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is UQMACNQEJMCBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-3-11-8-13(17)16-14(15-11)12-7-9-4-5-10(12)6-9/h8-10,12H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 248.39 g/mol, XLogP of 4.00, 3 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-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).