3,4,6,7-tetrahydro-2H-isoquinoline-1-thione

C9H11NS — CID 123723862

IUPAC3,4,6,7-tetrahydro-2H-isoquinoline-1-thione
SMILESS=C1NCCC2=CCCC=C12
InChIInChI=1S/C9H11NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyKICUVMDFLXPKAD-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.95
Rot. Bonds

About 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione

3,4,6,7-tetrahydro-2H-isoquinoline-1-thione (PubChem CID 123723862) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name3,4,6,7-tetrahydro-2H-isoquinoline-1-thione
PubChem CID123723862
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3,4,6,7-tetrahydro-2H-isoquinoline-1-thione
SMILESS=C1NCCC2=CCCC=C12
InChIInChI=1S/C9H11NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyKICUVMDFLXPKAD-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4,6,7-tetrahydro-2H-isoquinoline-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 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione?
The IUPAC name of 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione (CID 123723862) is 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione.
What is the SMILES notation for 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione?
The canonical SMILES for 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione is S=C1NCCC2=CCCC=C12.
What is the InChIKey of 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione?
The InChIKey is KICUVMDFLXPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h3-4H,1-2,5-6H2,(H,10,11).
What are the key properties of 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione?
3,4,6,7-tetrahydro-2H-isoquinoline-1-thione has a molecular weight of 165.26 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetrahydro-2H-isoquinoline-1-thione is sourced from PubChem (CID 123723862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).