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

C14H9ClN2S — CID 4738180

IUPAC4-(4-chlorophenyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C14H9ClN2S/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(18)17-16-13/h1-8H,(H,17,18)
InChIKeyOXZOFXHUPJWMLY-UHFFFAOYSA-N
MW272.76 g/mol
LogP4.61
Rot. Bonds1

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

4-(4-chlorophenyl)-2H-phthalazine-1-thione (PubChem CID 4738180) has the molecular formula C14H9ClN2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2H-phthalazine-1-thione
PubChem CID4738180
Molecular FormulaC14H9ClN2S
Molecular Weight272.76 g/mol
Exact Mass272.02
IUPAC Name4-(4-chlorophenyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C14H9ClN2S/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(18)17-16-13/h1-8H,(H,17,18)
InChIKeyOXZOFXHUPJWMLY-UHFFFAOYSA-N
XLogP4.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-2H-phthalazine-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(4-chlorophenyl)-2H-phthalazine-1-thione (CID 4738180) is 4-(4-chlorophenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(4-chlorophenyl)-2H-phthalazine-1-thione is S=c1[nH]nc(-c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 4-(4-chlorophenyl)-2H-phthalazine-1-thione?
The InChIKey is OXZOFXHUPJWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2S/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(18)17-16-13/h1-8H,(H,17,18).
What are the key properties of 4-(4-chlorophenyl)-2H-phthalazine-1-thione?
4-(4-chlorophenyl)-2H-phthalazine-1-thione has a molecular weight of 272.76 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 4738180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).