4-(trifluoromethyl)-2H-phthalazine-1-thione

C9H5F3N2S — CID 168951022

IUPAC4-(trifluoromethyl)-2H-phthalazine-1-thione
SMILESFC(F)(F)c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C9H5F3N2S/c10-9(11,12)7-5-3-1-2-4-6(5)8(15)14-13-7/h1-4H,(H,14,15)
InChIKeyNTALVIAWUKGDOC-UHFFFAOYSA-N
MW230.21 g/mol
LogP3.31
Rot. Bonds

About 4-(trifluoromethyl)-2H-phthalazine-1-thione

4-(trifluoromethyl)-2H-phthalazine-1-thione (PubChem CID 168951022) has the molecular formula C9H5F3N2S and a molecular weight of 230.21 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(trifluoromethyl)-2H-phthalazine-1-thione
PubChem CID168951022
Molecular FormulaC9H5F3N2S
Molecular Weight230.21 g/mol
Exact Mass230.01
IUPAC Name4-(trifluoromethyl)-2H-phthalazine-1-thione
SMILESFC(F)(F)c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C9H5F3N2S/c10-9(11,12)7-5-3-1-2-4-6(5)8(15)14-13-7/h1-4H,(H,14,15)
InChIKeyNTALVIAWUKGDOC-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phthalazine-1-thiol
CID 736370
4-(p-Tolyl)phthalazine-1-thiol
CID 727699
4-(4-Fluorophenyl)phthalazine-1-thiol
CID 2362835
4-Phenyl-phthalazine-1-thiol
CID 682602
4-benzyl-2H-phthalazine-1-thione
CID 12349813
4-Methylphthalazine-1-thiol
CID 1279882
4-Chloro-1,2-dihydrophthalazine-1-thione
CID 2780802
4-Mercapto-phthalazin-acetonitrile
CID 14322320
6-(4-Fluorophenyl)pyridazine-3-thiol
CID 51358730
6-(3-(Trifluoromethyl)phenyl)pyridazine-3-thiol
CID 113844262
1-Fluoro-1,2-dihydrophthalazine
CID 151464024
8-Fluoro-4-methyl-1,2-dihydrophthalazine
CID 174243508

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(trifluoromethyl)-2H-phthalazine-1-thione (CID 168951022) is 4-(trifluoromethyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(trifluoromethyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(trifluoromethyl)-2H-phthalazine-1-thione is FC(F)(F)c1n[nH]c(=S)c2ccccc12.
What is the InChIKey of 4-(trifluoromethyl)-2H-phthalazine-1-thione?
The InChIKey is NTALVIAWUKGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2S/c10-9(11,12)7-5-3-1-2-4-6(5)8(15)14-13-7/h1-4H,(H,14,15).
What are the key properties of 4-(trifluoromethyl)-2H-phthalazine-1-thione?
4-(trifluoromethyl)-2H-phthalazine-1-thione has a molecular weight of 230.21 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 168951022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).