2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C16H22N2S — CID 106478610

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c2c1CCCCC2
InChIInChI=1S/C16H22N2S/c19-16-12-4-2-1-3-5-14(12)17-15(18-16)13-9-10-6-7-11(13)8-10/h10-11,13H,1-9H2,(H,17,18,19)
InChIKeyKKCREMRQKMNNIC-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.31
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478610) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478610
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c2c1CCCCC2
InChIInChI=1S/C16H22N2S/c19-16-12-4-2-1-3-5-14(12)17-15(18-16)13-9-10-6-7-11(13)8-10/h10-11,13H,1-9H2,(H,17,18,19)
InChIKeyKKCREMRQKMNNIC-UHFFFAOYSA-N
XLogP4.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.31
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)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478610) is 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(C2CC3CCC2C3)[nH]c2c1CCCCC2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is KKCREMRQKMNNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c19-16-12-4-2-1-3-5-14(12)17-15(18-16)13-9-10-6-7-11(13)8-10/h10-11,13H,1-9H2,(H,17,18,19).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 274.43 g/mol, XLogP of 4.31, 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)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).