4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione

C15H11FN2S — CID 106515098

IUPAC4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione
SMILESCc1cc(-c2n[nH]c(=S)c3ccccc23)ccc1F
InChIInChI=1S/C15H11FN2S/c1-9-8-10(6-7-13(9)16)14-11-4-2-3-5-12(11)15(19)18-17-14/h2-8H,1H3,(H,18,19)
InChIKeyQBWJWSZMHGXABB-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.41
Rot. Bonds1

About 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione

4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione (PubChem CID 106515098) has the molecular formula C15H11FN2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione
PubChem CID106515098
Molecular FormulaC15H11FN2S
Molecular Weight270.33 g/mol
Exact Mass270.06
IUPAC Name4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione
SMILESCc1cc(-c2n[nH]c(=S)c3ccccc23)ccc1F
InChIInChI=1S/C15H11FN2S/c1-9-8-10(6-7-13(9)16)14-11-4-2-3-5-12(11)15(19)18-17-14/h2-8H,1H3,(H,18,19)
InChIKeyQBWJWSZMHGXABB-UHFFFAOYSA-N
XLogP4.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.41
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 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione (CID 106515098) is 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione is Cc1cc(-c2n[nH]c(=S)c3ccccc23)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione?
The InChIKey is QBWJWSZMHGXABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2S/c1-9-8-10(6-7-13(9)16)14-11-4-2-3-5-12(11)15(19)18-17-14/h2-8H,1H3,(H,18,19).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione?
4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione has a molecular weight of 270.33 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106515098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).