4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione

C15H9F3N2S — CID 106516682

IUPAC4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
SMILESFC(F)(F)c1cccc(-c2n[nH]c(=S)c3ccccc23)c1
InChIInChI=1S/C15H9F3N2S/c16-15(17,18)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(21)20-19-13/h1-8H,(H,20,21)
InChIKeyHDWFIUCSWAQSRY-UHFFFAOYSA-N
MW306.31 g/mol
LogP4.98
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione

4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione (PubChem CID 106516682) has the molecular formula C15H9F3N2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
PubChem CID106516682
Molecular FormulaC15H9F3N2S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
SMILESFC(F)(F)c1cccc(-c2n[nH]c(=S)c3ccccc23)c1
InChIInChI=1S/C15H9F3N2S/c16-15(17,18)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(21)20-19-13/h1-8H,(H,20,21)
InChIKeyHDWFIUCSWAQSRY-UHFFFAOYSA-N
XLogP4.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione (CID 106516682) is 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione is FC(F)(F)c1cccc(-c2n[nH]c(=S)c3ccccc23)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
The InChIKey is HDWFIUCSWAQSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2S/c16-15(17,18)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(21)20-19-13/h1-8H,(H,20,21).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione has a molecular weight of 306.31 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione is sourced from PubChem (CID 106516682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).