2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile

C16H11N3S — CID 101357599

IUPAC2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile
SMILESN#CC1c2ccccc2CN1c1ccc(N=C=S)cc1
InChIInChI=1S/C16H11N3S/c17-9-16-15-4-2-1-3-12(15)10-19(16)14-7-5-13(6-8-14)18-11-20/h1-8,16H,10H2
InChIKeyGTKNWVYSHUJANC-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.01
Rot. Bonds2

About 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile

2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile (PubChem CID 101357599) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile
PubChem CID101357599
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile
SMILESN#CC1c2ccccc2CN1c1ccc(N=C=S)cc1
InChIInChI=1S/C16H11N3S/c17-9-16-15-4-2-1-3-12(15)10-19(16)14-7-5-13(6-8-14)18-11-20/h1-8,16H,10H2
InChIKeyGTKNWVYSHUJANC-UHFFFAOYSA-N
XLogP4.01
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile?
The IUPAC name of 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile (CID 101357599) is 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile?
The canonical SMILES for 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile is N#CC1c2ccccc2CN1c1ccc(N=C=S)cc1.
What is the InChIKey of 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile?
The InChIKey is GTKNWVYSHUJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c17-9-16-15-4-2-1-3-12(15)10-19(16)14-7-5-13(6-8-14)18-11-20/h1-8,16H,10H2.
What are the key properties of 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile?
2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile has a molecular weight of 277.35 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile is sourced from PubChem (CID 101357599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).