2-phenyl-3H-isoindole-1-thione

C14H11NS — CID 829356

IUPAC2-phenyl-3H-isoindole-1-thione
SMILESS=C1c2ccccc2CN1c1ccccc1
InChIInChI=1S/C14H11NS/c16-14-13-9-5-4-6-11(13)10-15(14)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyLSMGPJAXAJUTHT-UHFFFAOYSA-N
MW225.32 g/mol
LogP3.38
Rot. Bonds1

About 2-phenyl-3H-isoindole-1-thione

2-phenyl-3H-isoindole-1-thione (PubChem CID 829356) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-phenyl-3H-isoindole-1-thione.

Molecular Properties

Compound Name2-phenyl-3H-isoindole-1-thione
PubChem CID829356
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name2-phenyl-3H-isoindole-1-thione
SMILESS=C1c2ccccc2CN1c1ccccc1
InChIInChI=1S/C14H11NS/c16-14-13-9-5-4-6-11(13)10-15(14)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyLSMGPJAXAJUTHT-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
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 2-phenyl-3H-isoindole-1-thione?
The IUPAC name of 2-phenyl-3H-isoindole-1-thione (CID 829356) is 2-phenyl-3H-isoindole-1-thione.
What is the SMILES notation for 2-phenyl-3H-isoindole-1-thione?
The canonical SMILES for 2-phenyl-3H-isoindole-1-thione is S=C1c2ccccc2CN1c1ccccc1.
What is the InChIKey of 2-phenyl-3H-isoindole-1-thione?
The InChIKey is LSMGPJAXAJUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c16-14-13-9-5-4-6-11(13)10-15(14)12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of 2-phenyl-3H-isoindole-1-thione?
2-phenyl-3H-isoindole-1-thione has a molecular weight of 225.32 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3H-isoindole-1-thione is sourced from PubChem (CID 829356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).