1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione

C15H12ClNS — CID 5296715

IUPAC1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione
SMILESS=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C15H12ClNS/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)
InChIKeyIFBQTHVUDONCPV-UHFFFAOYSA-N
MW273.79 g/mol
LogP3.90
Rot. Bonds1

About 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione

1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione (PubChem CID 5296715) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione
PubChem CID5296715
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione
SMILESS=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C15H12ClNS/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)
InChIKeyIFBQTHVUDONCPV-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione?
The IUPAC name of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione (CID 5296715) is 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione?
The canonical SMILES for 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione is S=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione?
The InChIKey is IFBQTHVUDONCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18).
What are the key properties of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione?
1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione has a molecular weight of 273.79 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinoline-3-thione is sourced from PubChem (CID 5296715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).