4-(3-fluorophenyl)-2H-phthalazine-1-thione

C14H9FN2S — CID 106515410

IUPAC4-(3-fluorophenyl)-2H-phthalazine-1-thione
SMILESFc1cccc(-c2n[nH]c(=S)c3ccccc23)c1
InChIInChI=1S/C14H9FN2S/c15-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(18)17-16-13/h1-8H,(H,17,18)
InChIKeyMBBPYUIUWDSCBF-UHFFFAOYSA-N
MW256.31 g/mol
LogP4.10
Rot. Bonds1

About 4-(3-fluorophenyl)-2H-phthalazine-1-thione

4-(3-fluorophenyl)-2H-phthalazine-1-thione (PubChem CID 106515410) has the molecular formula C14H9FN2S and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2H-phthalazine-1-thione
PubChem CID106515410
Molecular FormulaC14H9FN2S
Molecular Weight256.31 g/mol
Exact Mass256.05
IUPAC Name4-(3-fluorophenyl)-2H-phthalazine-1-thione
SMILESFc1cccc(-c2n[nH]c(=S)c3ccccc23)c1
InChIInChI=1S/C14H9FN2S/c15-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(18)17-16-13/h1-8H,(H,17,18)
InChIKeyMBBPYUIUWDSCBF-UHFFFAOYSA-N
XLogP4.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 54.10
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-(3-fluorophenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(3-fluorophenyl)-2H-phthalazine-1-thione (CID 106515410) is 4-(3-fluorophenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(3-fluorophenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(3-fluorophenyl)-2H-phthalazine-1-thione is Fc1cccc(-c2n[nH]c(=S)c3ccccc23)c1.
What is the InChIKey of 4-(3-fluorophenyl)-2H-phthalazine-1-thione?
The InChIKey is MBBPYUIUWDSCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2S/c15-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(18)17-16-13/h1-8H,(H,17,18).
What are the key properties of 4-(3-fluorophenyl)-2H-phthalazine-1-thione?
4-(3-fluorophenyl)-2H-phthalazine-1-thione has a molecular weight of 256.31 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106515410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).