4-phenyl-2H-phthalazine-1-thione

C14H10N2S — CID 682602

IUPAC4-phenyl-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C14H10N2S/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChIKeyBVCRPTIUWPVUQA-UHFFFAOYSA-N
MW238.32 g/mol
LogP3.96
Rot. Bonds1

About 4-phenyl-2H-phthalazine-1-thione

4-phenyl-2H-phthalazine-1-thione (PubChem CID 682602) has the molecular formula C14H10N2S and a molecular weight of 238.32 g/mol. Its IUPAC name is 4-phenyl-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-phenyl-2H-phthalazine-1-thione
PubChem CID682602
Molecular FormulaC14H10N2S
Molecular Weight238.32 g/mol
Exact Mass238.06
IUPAC Name4-phenyl-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C14H10N2S/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChIKeyBVCRPTIUWPVUQA-UHFFFAOYSA-N
XLogP3.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 53.96
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-phenyl-2H-phthalazine-1-thione?
The IUPAC name of 4-phenyl-2H-phthalazine-1-thione (CID 682602) is 4-phenyl-2H-phthalazine-1-thione.
What is the SMILES notation for 4-phenyl-2H-phthalazine-1-thione?
The canonical SMILES for 4-phenyl-2H-phthalazine-1-thione is S=c1[nH]nc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 4-phenyl-2H-phthalazine-1-thione?
The InChIKey is BVCRPTIUWPVUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9H,(H,16,17).
What are the key properties of 4-phenyl-2H-phthalazine-1-thione?
4-phenyl-2H-phthalazine-1-thione has a molecular weight of 238.32 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2H-phthalazine-1-thione is sourced from PubChem (CID 682602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).