4-isothiocyanato-2-phenylquinoline

C16H10N2S — CID 86239193

IUPAC4-isothiocyanato-2-phenylquinoline
SMILESS=C=Nc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H10N2S/c19-11-17-16-10-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16/h1-10H
InChIKeySJFJZWZYSVRMTI-UHFFFAOYSA-N
MW262.34 g/mol
LogP4.64
Rot. Bonds2

About 4-isothiocyanato-2-phenylquinoline

4-isothiocyanato-2-phenylquinoline (PubChem CID 86239193) has the molecular formula C16H10N2S and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-isothiocyanato-2-phenylquinoline.

Molecular Properties

Compound Name4-isothiocyanato-2-phenylquinoline
PubChem CID86239193
Molecular FormulaC16H10N2S
Molecular Weight262.34 g/mol
Exact Mass262.06
IUPAC Name4-isothiocyanato-2-phenylquinoline
SMILESS=C=Nc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H10N2S/c19-11-17-16-10-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16/h1-10H
InChIKeySJFJZWZYSVRMTI-UHFFFAOYSA-N
XLogP4.64
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-isothiocyanato-2-phenylquinoline?
The IUPAC name of 4-isothiocyanato-2-phenylquinoline (CID 86239193) is 4-isothiocyanato-2-phenylquinoline.
What is the SMILES notation for 4-isothiocyanato-2-phenylquinoline?
The canonical SMILES for 4-isothiocyanato-2-phenylquinoline is S=C=Nc1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-isothiocyanato-2-phenylquinoline?
The InChIKey is SJFJZWZYSVRMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2S/c19-11-17-16-10-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16/h1-10H.
What are the key properties of 4-isothiocyanato-2-phenylquinoline?
4-isothiocyanato-2-phenylquinoline has a molecular weight of 262.34 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-2-phenylquinoline is sourced from PubChem (CID 86239193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).