2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C15H13F3N2S — CID 106478738

IUPAC2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFc1cc(-c2nc(=S)c3c([nH]2)CCCCC3)cc(F)c1F
InChIInChI=1S/C15H13F3N2S/c16-10-6-8(7-11(17)13(10)18)14-19-12-5-3-1-2-4-9(12)15(21)20-14/h6-7H,1-5H2,(H,19,20,21)
InChIKeyOJYQVHVDMAEFRK-UHFFFAOYSA-N
MW310.34 g/mol
LogP4.49
Rot. Bonds1

About 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478738) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478738
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESFc1cc(-c2nc(=S)c3c([nH]2)CCCCC3)cc(F)c1F
InChIInChI=1S/C15H13F3N2S/c16-10-6-8(7-11(17)13(10)18)14-19-12-5-3-1-2-4-9(12)15(21)20-14/h6-7H,1-5H2,(H,19,20,21)
InChIKeyOJYQVHVDMAEFRK-UHFFFAOYSA-N
XLogP4.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478738) is 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is Fc1cc(-c2nc(=S)c3c([nH]2)CCCCC3)cc(F)c1F.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is OJYQVHVDMAEFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S/c16-10-6-8(7-11(17)13(10)18)14-19-12-5-3-1-2-4-9(12)15(21)20-14/h6-7H,1-5H2,(H,19,20,21).
What are the key properties of 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 310.34 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).