1-isothiocyanatonaphthalene-2-carbonitrile

C12H6N2S — CID 141025852

IUPAC1-isothiocyanatonaphthalene-2-carbonitrile
SMILESN#Cc1ccc2ccccc2c1N=C=S
InChIInChI=1S/C12H6N2S/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)14-8-15/h1-6H
InChIKeyNCSPVLJFTDZGKU-UHFFFAOYSA-N
MW210.26 g/mol
LogP3.45
Rot. Bonds1

About 1-isothiocyanatonaphthalene-2-carbonitrile

1-isothiocyanatonaphthalene-2-carbonitrile (PubChem CID 141025852) has the molecular formula C12H6N2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 1-isothiocyanatonaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-isothiocyanatonaphthalene-2-carbonitrile
PubChem CID141025852
Molecular FormulaC12H6N2S
Molecular Weight210.26 g/mol
Exact Mass210.03
IUPAC Name1-isothiocyanatonaphthalene-2-carbonitrile
SMILESN#Cc1ccc2ccccc2c1N=C=S
InChIInChI=1S/C12H6N2S/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)14-8-15/h1-6H
InChIKeyNCSPVLJFTDZGKU-UHFFFAOYSA-N
XLogP3.45
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 53.45
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 1-isothiocyanatonaphthalene-2-carbonitrile?
The IUPAC name of 1-isothiocyanatonaphthalene-2-carbonitrile (CID 141025852) is 1-isothiocyanatonaphthalene-2-carbonitrile.
What is the SMILES notation for 1-isothiocyanatonaphthalene-2-carbonitrile?
The canonical SMILES for 1-isothiocyanatonaphthalene-2-carbonitrile is N#Cc1ccc2ccccc2c1N=C=S.
What is the InChIKey of 1-isothiocyanatonaphthalene-2-carbonitrile?
The InChIKey is NCSPVLJFTDZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2S/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)14-8-15/h1-6H.
What are the key properties of 1-isothiocyanatonaphthalene-2-carbonitrile?
1-isothiocyanatonaphthalene-2-carbonitrile has a molecular weight of 210.26 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatonaphthalene-2-carbonitrile is sourced from PubChem (CID 141025852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).