2H-isoquinoline-3-thione

C9H7NS — CID 14382479

IUPAC2H-isoquinoline-3-thione
SMILESS=c1cc2ccccc2c[nH]1
InChIInChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
InChIKeyWRIZFUVYABPOLN-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.90
Rot. Bonds

About 2H-isoquinoline-3-thione

2H-isoquinoline-3-thione (PubChem CID 14382479) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 2H-isoquinoline-3-thione.

Molecular Properties

Compound Name2H-isoquinoline-3-thione
PubChem CID14382479
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name2H-isoquinoline-3-thione
SMILESS=c1cc2ccccc2c[nH]1
InChIInChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
InChIKeyWRIZFUVYABPOLN-UHFFFAOYSA-N
XLogP2.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2H-isoquinoline-3-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 2H-isoquinoline-3-thione?
The IUPAC name of 2H-isoquinoline-3-thione (CID 14382479) is 2H-isoquinoline-3-thione.
What is the SMILES notation for 2H-isoquinoline-3-thione?
The canonical SMILES for 2H-isoquinoline-3-thione is S=c1cc2ccccc2c[nH]1.
What is the InChIKey of 2H-isoquinoline-3-thione?
The InChIKey is WRIZFUVYABPOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11).
What are the key properties of 2H-isoquinoline-3-thione?
2H-isoquinoline-3-thione has a molecular weight of 161.23 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoquinoline-3-thione is sourced from PubChem (CID 14382479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).