3-benzyl-2,3-dihydroisoindole-1-thione

C15H13NS — CID 102444640

IUPAC3-benzyl-2,3-dihydroisoindole-1-thione
SMILESS=C1NC(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C15H13NS/c17-15-13-9-5-4-8-12(13)14(16-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,16,17)
InChIKeyMKFGEAPSESEIHF-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.25
Rot. Bonds2

About 3-benzyl-2,3-dihydroisoindole-1-thione

3-benzyl-2,3-dihydroisoindole-1-thione (PubChem CID 102444640) has the molecular formula C15H13NS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-benzyl-2,3-dihydroisoindole-1-thione.

Molecular Properties

Compound Name3-benzyl-2,3-dihydroisoindole-1-thione
PubChem CID102444640
Molecular FormulaC15H13NS
Molecular Weight239.34 g/mol
Exact Mass239.08
IUPAC Name3-benzyl-2,3-dihydroisoindole-1-thione
SMILESS=C1NC(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C15H13NS/c17-15-13-9-5-4-8-12(13)14(16-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,16,17)
InChIKeyMKFGEAPSESEIHF-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2,3-dihydroisoindole-1-thione
CID 102444637
3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one
CID 123994273
3-benzyl-5-hydroxy-2,3-dihydroisoindol-1-one
CID 71003969
3-benzyl-2,2-dimethyl-3H-inden-1-one
CID 177395573
1-benzyl-1,2-dihydrophthalazine
CID 66573450
9-benzyl-2-fluoro-9H-fluorene
CID 178120274
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
6-benzylpiperazine-2,3,5-trione
CID 14446168
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
(1S)-1-benzyl-2,3-dihydro-1H-indene
CID 134957742
5-benzylpyrrolidine-2-thione
CID 89366574
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,3-dihydroisoindole-1-thione?
The IUPAC name of 3-benzyl-2,3-dihydroisoindole-1-thione (CID 102444640) is 3-benzyl-2,3-dihydroisoindole-1-thione.
What is the SMILES notation for 3-benzyl-2,3-dihydroisoindole-1-thione?
The canonical SMILES for 3-benzyl-2,3-dihydroisoindole-1-thione is S=C1NC(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-benzyl-2,3-dihydroisoindole-1-thione?
The InChIKey is MKFGEAPSESEIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS/c17-15-13-9-5-4-8-12(13)14(16-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,16,17).
What are the key properties of 3-benzyl-2,3-dihydroisoindole-1-thione?
3-benzyl-2,3-dihydroisoindole-1-thione has a molecular weight of 239.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,3-dihydroisoindole-1-thione is sourced from PubChem (CID 102444640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).