2-(4-methylphenyl)-3H-isoindole-1-thione

C15H13NS — CID 837046

IUPAC2-(4-methylphenyl)-3H-isoindole-1-thione
SMILESCc1ccc(N2Cc3ccccc3C2=S)cc1
InChIInChI=1S/C15H13NS/c1-11-6-8-13(9-7-11)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyLWRJZRKBDFDIEU-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.69
Rot. Bonds1

About 2-(4-methylphenyl)-3H-isoindole-1-thione

2-(4-methylphenyl)-3H-isoindole-1-thione (PubChem CID 837046) has the molecular formula C15H13NS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3H-isoindole-1-thione.

Molecular Properties

Compound Name2-(4-methylphenyl)-3H-isoindole-1-thione
PubChem CID837046
Molecular FormulaC15H13NS
Molecular Weight239.34 g/mol
Exact Mass239.08
IUPAC Name2-(4-methylphenyl)-3H-isoindole-1-thione
SMILESCc1ccc(N2Cc3ccccc3C2=S)cc1
InChIInChI=1S/C15H13NS/c1-11-6-8-13(9-7-11)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyLWRJZRKBDFDIEU-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.69
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-(4-methylphenyl)-3H-isoindole-1-thione?
The IUPAC name of 2-(4-methylphenyl)-3H-isoindole-1-thione (CID 837046) is 2-(4-methylphenyl)-3H-isoindole-1-thione.
What is the SMILES notation for 2-(4-methylphenyl)-3H-isoindole-1-thione?
The canonical SMILES for 2-(4-methylphenyl)-3H-isoindole-1-thione is Cc1ccc(N2Cc3ccccc3C2=S)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3H-isoindole-1-thione?
The InChIKey is LWRJZRKBDFDIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS/c1-11-6-8-13(9-7-11)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3H-isoindole-1-thione?
2-(4-methylphenyl)-3H-isoindole-1-thione has a molecular weight of 239.34 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3H-isoindole-1-thione is sourced from PubChem (CID 837046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).