7-methyl-2H-phthalazine-1-thione

C9H8N2S — CID 143747305

IUPAC7-methyl-2H-phthalazine-1-thione
SMILESCc1ccc2cn[nH]c(=S)c2c1
InChIInChI=1S/C9H8N2S/c1-6-2-3-7-5-10-11-9(12)8(7)4-6/h2-5H,1H3,(H,11,12)
InChIKeyDNKFGTHDGTWCCD-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.60
Rot. Bonds

About 7-methyl-2H-phthalazine-1-thione

7-methyl-2H-phthalazine-1-thione (PubChem CID 143747305) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 7-methyl-2H-phthalazine-1-thione.

Molecular Properties

Compound Name7-methyl-2H-phthalazine-1-thione
PubChem CID143747305
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name7-methyl-2H-phthalazine-1-thione
SMILESCc1ccc2cn[nH]c(=S)c2c1
InChIInChI=1S/C9H8N2S/c1-6-2-3-7-5-10-11-9(12)8(7)4-6/h2-5H,1H3,(H,11,12)
InChIKeyDNKFGTHDGTWCCD-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2H-phthalazine-1-thione?
The IUPAC name of 7-methyl-2H-phthalazine-1-thione (CID 143747305) is 7-methyl-2H-phthalazine-1-thione.
What is the SMILES notation for 7-methyl-2H-phthalazine-1-thione?
The canonical SMILES for 7-methyl-2H-phthalazine-1-thione is Cc1ccc2cn[nH]c(=S)c2c1.
What is the InChIKey of 7-methyl-2H-phthalazine-1-thione?
The InChIKey is DNKFGTHDGTWCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-6-2-3-7-5-10-11-9(12)8(7)4-6/h2-5H,1H3,(H,11,12).
What are the key properties of 7-methyl-2H-phthalazine-1-thione?
7-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 7-methyl-2H-phthalazine-1-thione is sourced from PubChem (CID 143747305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).