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

C13H18N2S — CID 106476595

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2C3)nc(=S)c1C
InChIInChI=1S/C13H18N2S/c1-7-8(2)14-12(15-13(7)16)11-6-9-3-4-10(11)5-9/h9-11H,3-6H2,1-2H3,(H,14,15,16)
InChIKeySSKINUAXRXRUOE-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.66
Rot. Bonds1

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

2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476595) 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)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476595
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2C3)nc(=S)c1C
InChIInChI=1S/C13H18N2S/c1-7-8(2)14-12(15-13(7)16)11-6-9-3-4-10(11)5-9/h9-11H,3-6H2,1-2H3,(H,14,15,16)
InChIKeySSKINUAXRXRUOE-UHFFFAOYSA-N
XLogP3.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.66
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-(4-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476586
5,6-dimethyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476688
5,6-dimethyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476764
2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476765
2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476803
2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477096
2-(2-Bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477342

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476595) is 2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CC3CCC2C3)nc(=S)c1C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is SSKINUAXRXRUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-7-8(2)14-12(15-13(7)16)11-6-9-3-4-10(11)5-9/h9-11H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 234.37 g/mol, XLogP of 3.66, 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)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).