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

C15H11FN2S — CID 106514973

IUPAC4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione
SMILESCc1cc(F)ccc1-c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C15H11FN2S/c1-9-8-10(16)6-7-11(9)14-12-4-2-3-5-13(12)15(19)18-17-14/h2-8H,1H3,(H,18,19)
InChIKeyBPIJVLZLHQPWQX-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.41
Rot. Bonds1

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

4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione (PubChem CID 106514973) has the molecular formula C15H11FN2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione
PubChem CID106514973
Molecular FormulaC15H11FN2S
Molecular Weight270.33 g/mol
Exact Mass270.06
IUPAC Name4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione
SMILESCc1cc(F)ccc1-c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C15H11FN2S/c1-9-8-10(16)6-7-11(9)14-12-4-2-3-5-13(12)15(19)18-17-14/h2-8H,1H3,(H,18,19)
InChIKeyBPIJVLZLHQPWQX-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-2-methylphenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione (CID 106514973) is 4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione is Cc1cc(F)ccc1-c1n[nH]c(=S)c2ccccc12.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione?
The InChIKey is BPIJVLZLHQPWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2S/c1-9-8-10(16)6-7-11(9)14-12-4-2-3-5-13(12)15(19)18-17-14/h2-8H,1H3,(H,18,19).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione?
4-(4-fluoro-2-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-2-methylphenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106514973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).