2-isothiocyanatoquinoline-6-carbonitrile

C11H5N3S — CID 172553998

IUPAC2-isothiocyanatoquinoline-6-carbonitrile
SMILESN#Cc1ccc2nc(N=C=S)ccc2c1
InChIInChI=1S/C11H5N3S/c12-6-8-1-3-10-9(5-8)2-4-11(14-10)13-7-15/h1-5H
InChIKeyHVFSAVVARFHESA-UHFFFAOYSA-N
MW211.25 g/mol
LogP2.84
Rot. Bonds1

About 2-isothiocyanatoquinoline-6-carbonitrile

2-isothiocyanatoquinoline-6-carbonitrile (PubChem CID 172553998) has the molecular formula C11H5N3S and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-isothiocyanatoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-isothiocyanatoquinoline-6-carbonitrile
PubChem CID172553998
Molecular FormulaC11H5N3S
Molecular Weight211.25 g/mol
Exact Mass211.02
IUPAC Name2-isothiocyanatoquinoline-6-carbonitrile
SMILESN#Cc1ccc2nc(N=C=S)ccc2c1
InChIInChI=1S/C11H5N3S/c12-6-8-1-3-10-9(5-8)2-4-11(14-10)13-7-15/h1-5H
InChIKeyHVFSAVVARFHESA-UHFFFAOYSA-N
XLogP2.84
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.84
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-isothiocyanatoquinoline-6-carbonitrile?
The IUPAC name of 2-isothiocyanatoquinoline-6-carbonitrile (CID 172553998) is 2-isothiocyanatoquinoline-6-carbonitrile.
What is the SMILES notation for 2-isothiocyanatoquinoline-6-carbonitrile?
The canonical SMILES for 2-isothiocyanatoquinoline-6-carbonitrile is N#Cc1ccc2nc(N=C=S)ccc2c1.
What is the InChIKey of 2-isothiocyanatoquinoline-6-carbonitrile?
The InChIKey is HVFSAVVARFHESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3S/c12-6-8-1-3-10-9(5-8)2-4-11(14-10)13-7-15/h1-5H.
What are the key properties of 2-isothiocyanatoquinoline-6-carbonitrile?
2-isothiocyanatoquinoline-6-carbonitrile has a molecular weight of 211.25 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatoquinoline-6-carbonitrile is sourced from PubChem (CID 172553998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).