4-chloro-2H-phthalazine-1-thione

C8H5ClN2S — CID 2780802

IUPAC4-chloro-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(Cl)c2ccccc12
InChIInChI=1S/C8H5ClN2S/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
InChIKeyATBJNZOXXLDKML-UHFFFAOYSA-N
MW196.66 g/mol
LogP2.95
Rot. Bonds

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

4-chloro-2H-phthalazine-1-thione (PubChem CID 2780802) has the molecular formula C8H5ClN2S and a molecular weight of 196.66 g/mol. Its IUPAC name is 4-chloro-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-chloro-2H-phthalazine-1-thione
PubChem CID2780802
Molecular FormulaC8H5ClN2S
Molecular Weight196.66 g/mol
Exact Mass195.99
IUPAC Name4-chloro-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(Cl)c2ccccc12
InChIInChI=1S/C8H5ClN2S/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
InChIKeyATBJNZOXXLDKML-UHFFFAOYSA-N
XLogP2.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2H-phthalazine-1-thione
CID 4738180
4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione
CID 106522667
4-(3,4-dichlorophenyl)-2H-phthalazine-1-thione
CID 106516345
4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione
CID 106520999
3-chloro-5-pyridin-2-yl-1H-pyridazine-6-thione
CID 106517801
4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione
CID 106521317
4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
CID 106516682
4-(4-fluoro-2-methylphenyl)-2H-phthalazine-1-thione
CID 106514973
4-quinolin-8-yl-2H-phthalazine-1-thione
CID 106519692
3-chloro-5-(2-methylphenyl)-1H-pyridazine-6-thione
CID 106514485
4-(2-propoxyphenyl)-2H-phthalazine-1-thione
CID 106521565
3-chloro-1H-pyrazolo[5,4-c]pyridazine
CID 135392485

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2H-phthalazine-1-thione?
The IUPAC name of 4-chloro-2H-phthalazine-1-thione (CID 2780802) is 4-chloro-2H-phthalazine-1-thione.
What is the SMILES notation for 4-chloro-2H-phthalazine-1-thione?
The canonical SMILES for 4-chloro-2H-phthalazine-1-thione is S=c1[nH]nc(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-2H-phthalazine-1-thione?
The InChIKey is ATBJNZOXXLDKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2S/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12).
What are the key properties of 4-chloro-2H-phthalazine-1-thione?
4-chloro-2H-phthalazine-1-thione has a molecular weight of 196.66 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2H-phthalazine-1-thione is sourced from PubChem (CID 2780802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).