(2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole

C13H8N4OS — CID 12545827

IUPAC(2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole
SMILESON1C=CC=C/C1=C1/N=c2ccc(N=C=S)cc2=N1
InChIInChI=1S/C13H8N4OS/c18-17-6-2-1-3-12(17)13-15-10-5-4-9(14-8-19)7-11(10)16-13/h1-7,18H/b13-12+
InChIKeyZGCYSPILNKKJSJ-OUKQBFOZSA-N
MW268.30 g/mol
LogP1.62
Rot. Bonds1

About (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole

(2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole (PubChem CID 12545827) has the molecular formula C13H8N4OS and a molecular weight of 268.30 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole
PubChem CID12545827
Molecular FormulaC13H8N4OS
Molecular Weight268.30 g/mol
Exact Mass268.04
IUPAC Name(2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole
SMILESON1C=CC=C/C1=C1/N=c2ccc(N=C=S)cc2=N1
InChIInChI=1S/C13H8N4OS/c18-17-6-2-1-3-12(17)13-15-10-5-4-9(14-8-19)7-11(10)16-13/h1-7,18H/b13-12+
InChIKeyZGCYSPILNKKJSJ-OUKQBFOZSA-N
XLogP1.62
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole?
The IUPAC name of (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole (CID 12545827) is (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole.
What is the SMILES notation for (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole?
The canonical SMILES for (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole is ON1C=CC=C/C1=C1/N=c2ccc(N=C=S)cc2=N1.
What is the InChIKey of (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole?
The InChIKey is ZGCYSPILNKKJSJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C13H8N4OS/c18-17-6-2-1-3-12(17)13-15-10-5-4-9(14-8-19)7-11(10)16-13/h1-7,18H/b13-12+.
What are the key properties of (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole?
(2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole has a molecular weight of 268.30 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-2-pyridinylidene)-5-isothiocyanatobenzimidazole is sourced from PubChem (CID 12545827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).