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

C14H8ClFN2S — CID 106520999

IUPAC4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione
SMILESFc1ccc(-c2n[nH]c(=S)c3ccccc23)c(Cl)c1
InChIInChI=1S/C14H8ClFN2S/c15-12-7-8(16)5-6-11(12)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyDDHTUIFDFFSOHS-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.75
Rot. Bonds1

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

4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione (PubChem CID 106520999) has the molecular formula C14H8ClFN2S and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione
PubChem CID106520999
Molecular FormulaC14H8ClFN2S
Molecular Weight290.75 g/mol
Exact Mass290.01
IUPAC Name4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione
SMILESFc1ccc(-c2n[nH]c(=S)c3ccccc23)c(Cl)c1
InChIInChI=1S/C14H8ClFN2S/c15-12-7-8(16)5-6-11(12)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyDDHTUIFDFFSOHS-UHFFFAOYSA-N
XLogP4.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.75
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-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione (CID 106520999) is 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione is Fc1ccc(-c2n[nH]c(=S)c3ccccc23)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione?
The InChIKey is DDHTUIFDFFSOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2S/c15-12-7-8(16)5-6-11(12)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione?
4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione has a molecular weight of 290.75 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106520999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).