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

C15H12N2S — CID 727699

IUPAC4-(4-methylphenyl)-2H-phthalazine-1-thione
SMILESCc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1
InChIInChI=1S/C15H12N2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(18)17-16-14/h2-9H,1H3,(H,17,18)
InChIKeyNVXPOHWMNIBODO-UHFFFAOYSA-N
MW252.34 g/mol
LogP4.27
Rot. Bonds1

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

4-(4-methylphenyl)-2H-phthalazine-1-thione (PubChem CID 727699) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-2H-phthalazine-1-thione
PubChem CID727699
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name4-(4-methylphenyl)-2H-phthalazine-1-thione
SMILESCc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1
InChIInChI=1S/C15H12N2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(18)17-16-14/h2-9H,1H3,(H,17,18)
InChIKeyNVXPOHWMNIBODO-UHFFFAOYSA-N
XLogP4.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.27
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-(4-methylphenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(4-methylphenyl)-2H-phthalazine-1-thione (CID 727699) is 4-(4-methylphenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(4-methylphenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(4-methylphenyl)-2H-phthalazine-1-thione is Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2H-phthalazine-1-thione?
The InChIKey is NVXPOHWMNIBODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(18)17-16-14/h2-9H,1H3,(H,17,18).
What are the key properties of 4-(4-methylphenyl)-2H-phthalazine-1-thione?
4-(4-methylphenyl)-2H-phthalazine-1-thione has a molecular weight of 252.34 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 727699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).