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

C10H11NS — CID 19802541

IUPAC5-methyl-3,4-dihydro-2H-isoquinoline-1-thione
SMILESCc1cccc2c1CCNC2=S
InChIInChI=1S/C10H11NS/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyOZYNKGXUYYEORJ-UHFFFAOYSA-N
MW177.27 g/mol
LogP1.82
Rot. Bonds

About 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione

5-methyl-3,4-dihydro-2H-isoquinoline-1-thione (PubChem CID 19802541) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name5-methyl-3,4-dihydro-2H-isoquinoline-1-thione
PubChem CID19802541
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name5-methyl-3,4-dihydro-2H-isoquinoline-1-thione
SMILESCc1cccc2c1CCNC2=S
InChIInChI=1S/C10H11NS/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyOZYNKGXUYYEORJ-UHFFFAOYSA-N
XLogP1.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-3,4-dihydro-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 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione?
The IUPAC name of 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione (CID 19802541) is 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione.
What is the SMILES notation for 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione?
The canonical SMILES for 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione is Cc1cccc2c1CCNC2=S.
What is the InChIKey of 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione?
The InChIKey is OZYNKGXUYYEORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12).
What are the key properties of 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione?
5-methyl-3,4-dihydro-2H-isoquinoline-1-thione has a molecular weight of 177.27 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-dihydro-2H-isoquinoline-1-thione is sourced from PubChem (CID 19802541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).