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

C15H15FN2S — CID 106478697

IUPAC2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c3c([nH]2)CCCCC3)cc1
InChIInChI=1S/C15H15FN2S/c16-11-8-6-10(7-9-11)14-17-13-5-3-1-2-4-12(13)15(19)18-14/h6-9H,1-5H2,(H,17,18,19)
InChIKeyKLJRTDQPNNWGCP-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.21
Rot. Bonds1

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

2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478697) has the molecular formula C15H15FN2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478697
Molecular FormulaC15H15FN2S
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC Name2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c3c([nH]2)CCCCC3)cc1
InChIInChI=1S/C15H15FN2S/c16-11-8-6-10(7-9-11)14-17-13-5-3-1-2-4-12(13)15(19)18-14/h6-9H,1-5H2,(H,17,18,19)
InChIKeyKLJRTDQPNNWGCP-UHFFFAOYSA-N
XLogP4.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.21
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-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478697) is 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is Fc1ccc(-c2nc(=S)c3c([nH]2)CCCCC3)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is KLJRTDQPNNWGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S/c16-11-8-6-10(7-9-11)14-17-13-5-3-1-2-4-12(13)15(19)18-14/h6-9H,1-5H2,(H,17,18,19).
What are the key properties of 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 274.36 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).