7-chloro-2H-phthalazine-1-thione

C8H5ClN2S — CID 19898593

IUPAC7-chloro-2H-phthalazine-1-thione
SMILESS=c1[nH]ncc2ccc(Cl)cc12
InChIInChI=1S/C8H5ClN2S/c9-6-2-1-5-4-10-11-8(12)7(5)3-6/h1-4H,(H,11,12)
InChIKeyKXAMIGWVSKHWAR-UHFFFAOYSA-N
MW196.66 g/mol
LogP2.95
Rot. Bonds

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

7-chloro-2H-phthalazine-1-thione (PubChem CID 19898593) has the molecular formula C8H5ClN2S and a molecular weight of 196.66 g/mol. Its IUPAC name is 7-chloro-2H-phthalazine-1-thione.

Molecular Properties

Compound Name7-chloro-2H-phthalazine-1-thione
PubChem CID19898593
Molecular FormulaC8H5ClN2S
Molecular Weight196.66 g/mol
Exact Mass195.99
IUPAC Name7-chloro-2H-phthalazine-1-thione
SMILESS=c1[nH]ncc2ccc(Cl)cc12
InChIInChI=1S/C8H5ClN2S/c9-6-2-1-5-4-10-11-8(12)7(5)3-6/h1-4H,(H,11,12)
InChIKeyKXAMIGWVSKHWAR-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2H-phthalazine-1-thione?
The IUPAC name of 7-chloro-2H-phthalazine-1-thione (CID 19898593) is 7-chloro-2H-phthalazine-1-thione.
What is the SMILES notation for 7-chloro-2H-phthalazine-1-thione?
The canonical SMILES for 7-chloro-2H-phthalazine-1-thione is S=c1[nH]ncc2ccc(Cl)cc12.
What is the InChIKey of 7-chloro-2H-phthalazine-1-thione?
The InChIKey is KXAMIGWVSKHWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2S/c9-6-2-1-5-4-10-11-8(12)7(5)3-6/h1-4H,(H,11,12).
What are the key properties of 7-chloro-2H-phthalazine-1-thione?
7-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 7-chloro-2H-phthalazine-1-thione is sourced from PubChem (CID 19898593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).