3,4-dihydroisoquinolin-1-yl(phenyl)methanethione

C16H13NS — CID 71373487

IUPAC3,4-dihydroisoquinolin-1-yl(phenyl)methanethione
SMILESS=C(C1=NCCc2ccccc21)c1ccccc1
InChIInChI=1S/C16H13NS/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9H,10-11H2
InChIKeyXDQBYQAWXOHQLN-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.45
Rot. Bonds2

About 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione

3,4-dihydroisoquinolin-1-yl(phenyl)methanethione (PubChem CID 71373487) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione.

Molecular Properties

Compound Name3,4-dihydroisoquinolin-1-yl(phenyl)methanethione
PubChem CID71373487
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name3,4-dihydroisoquinolin-1-yl(phenyl)methanethione
SMILESS=C(C1=NCCc2ccccc21)c1ccccc1
InChIInChI=1S/C16H13NS/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9H,10-11H2
InChIKeyXDQBYQAWXOHQLN-UHFFFAOYSA-N
XLogP3.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione?
The IUPAC name of 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione (CID 71373487) is 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione.
What is the SMILES notation for 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione?
The canonical SMILES for 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione is S=C(C1=NCCc2ccccc21)c1ccccc1.
What is the InChIKey of 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione?
The InChIKey is XDQBYQAWXOHQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9H,10-11H2.
What are the key properties of 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione?
3,4-dihydroisoquinolin-1-yl(phenyl)methanethione has a molecular weight of 251.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinolin-1-yl(phenyl)methanethione is sourced from PubChem (CID 71373487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).