4-methyl-2H-phthalazine-1-thione

C9H8N2S — CID 1279882

IUPAC4-methyl-2H-phthalazine-1-thione
SMILESCc1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C9H8N2S/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
InChIKeyISYQFYCGFOIYRS-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.60
Rot. Bonds

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

4-methyl-2H-phthalazine-1-thione (PubChem CID 1279882) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-methyl-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-methyl-2H-phthalazine-1-thione
PubChem CID1279882
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name4-methyl-2H-phthalazine-1-thione
SMILESCc1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C9H8N2S/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
InChIKeyISYQFYCGFOIYRS-UHFFFAOYSA-N
XLogP2.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-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-methyl-2H-phthalazine-1-thione?
The IUPAC name of 4-methyl-2H-phthalazine-1-thione (CID 1279882) is 4-methyl-2H-phthalazine-1-thione.
What is the SMILES notation for 4-methyl-2H-phthalazine-1-thione?
The canonical SMILES for 4-methyl-2H-phthalazine-1-thione is Cc1n[nH]c(=S)c2ccccc12.
What is the InChIKey of 4-methyl-2H-phthalazine-1-thione?
The InChIKey is ISYQFYCGFOIYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12).
What are the key properties of 4-methyl-2H-phthalazine-1-thione?
4-methyl-2H-phthalazine-1-thione has a molecular weight of 176.24 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2H-phthalazine-1-thione is sourced from PubChem (CID 1279882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).