2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C14H18N2S — CID 106477342

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c2c1CCC2
InChIInChI=1S/C14H18N2S/c17-14-10-2-1-3-12(10)15-13(16-14)11-7-8-4-5-9(11)6-8/h8-9,11H,1-7H2,(H,15,16,17)
InChIKeyDTFQCVXLCVGLSO-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.53
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477342) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477342
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c2c1CCC2
InChIInChI=1S/C14H18N2S/c17-14-10-2-1-3-12(10)15-13(16-14)11-7-8-4-5-9(11)6-8/h8-9,11H,1-7H2,(H,15,16,17)
InChIKeyDTFQCVXLCVGLSO-UHFFFAOYSA-N
XLogP3.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477342) is 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(C2CC3CCC2C3)[nH]c2c1CCC2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is DTFQCVXLCVGLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c17-14-10-2-1-3-12(10)15-13(16-14)11-7-8-4-5-9(11)6-8/h8-9,11H,1-7H2,(H,15,16,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 246.38 g/mol, XLogP of 3.53, 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)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).