3,4-dihydro-2H-isoquinoline-1-thione

C9H9NS — CID 2824212

IUPAC3,4-dihydro-2H-isoquinoline-1-thione
SMILESS=C1NCCc2ccccc21
InChIInChI=1S/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKeyIRXWBCKPECPALY-UHFFFAOYSA-N
MW163.25 g/mol
LogP1.51
Rot. Bonds

About 3,4-dihydro-2H-isoquinoline-1-thione

3,4-dihydro-2H-isoquinoline-1-thione (PubChem CID 2824212) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 3,4-dihydro-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name3,4-dihydro-2H-isoquinoline-1-thione
PubChem CID2824212
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name3,4-dihydro-2H-isoquinoline-1-thione
SMILESS=C1NCCc2ccccc21
InChIInChI=1S/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKeyIRXWBCKPECPALY-UHFFFAOYSA-N
XLogP1.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline
CID 7046
1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
CID 98468
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
3-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 568974
1-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 92214
1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 100137
(3R)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7462300
7-Iodo-1,2,3,4-tetrahydroisoquinoline
CID 5288606
3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10654599
(1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 1382087
7-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 13805378
3-Ethyl-1,2,3,4-tetrahydroisoquinoline
CID 14027805

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-isoquinoline-1-thione?
The IUPAC name of 3,4-dihydro-2H-isoquinoline-1-thione (CID 2824212) is 3,4-dihydro-2H-isoquinoline-1-thione.
What is the SMILES notation for 3,4-dihydro-2H-isoquinoline-1-thione?
The canonical SMILES for 3,4-dihydro-2H-isoquinoline-1-thione is S=C1NCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-isoquinoline-1-thione?
The InChIKey is IRXWBCKPECPALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11).
What are the key properties of 3,4-dihydro-2H-isoquinoline-1-thione?
3,4-dihydro-2H-isoquinoline-1-thione has a molecular weight of 163.25 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-isoquinoline-1-thione is sourced from PubChem (CID 2824212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).