4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione

C14H8Cl2N2S — CID 106516345

IUPAC4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C14H8Cl2N2S/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyWWFFJWFPJSVZBF-UHFFFAOYSA-N
MW307.21 g/mol
LogP5.27
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione

4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione (PubChem CID 106516345) has the molecular formula C14H8Cl2N2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione
PubChem CID106516345
Molecular FormulaC14H8Cl2N2S
Molecular Weight307.21 g/mol
Exact Mass305.98
IUPAC Name4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C14H8Cl2N2S/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyWWFFJWFPJSVZBF-UHFFFAOYSA-N
XLogP5.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.21
LogP ≤ 55.27
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-(3,4-dichlorophenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione (CID 106516345) is 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione is S=c1[nH]nc(-c2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione?
The InChIKey is WWFFJWFPJSVZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2S/c15-11-6-5-8(7-12(11)16)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-(3,4-dichlorophenyl)-2H-phthalazine-1-thione?
4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione has a molecular weight of 307.21 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106516345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).