4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole

C14H8N4OS — CID 88831317

IUPAC4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole
SMILESS=C=Nc1cc(-c2ccccn2)cc(-c2conn2)c1
InChIInChI=1S/C14H8N4OS/c20-9-16-12-6-10(13-3-1-2-4-15-13)5-11(7-12)14-8-19-18-17-14/h1-8H
InChIKeyGGWIFWIMHZGJLT-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.53
Rot. Bonds3

About 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole

4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole (PubChem CID 88831317) has the molecular formula C14H8N4OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole.

Molecular Properties

Compound Name4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole
PubChem CID88831317
Molecular FormulaC14H8N4OS
Molecular Weight280.31 g/mol
Exact Mass280.04
IUPAC Name4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole
SMILESS=C=Nc1cc(-c2ccccn2)cc(-c2conn2)c1
InChIInChI=1S/C14H8N4OS/c20-9-16-12-6-10(13-3-1-2-4-15-13)5-11(7-12)14-8-19-18-17-14/h1-8H
InChIKeyGGWIFWIMHZGJLT-UHFFFAOYSA-N
XLogP3.53
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole?
The IUPAC name of 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole (CID 88831317) is 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole.
What is the SMILES notation for 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole?
The canonical SMILES for 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole is S=C=Nc1cc(-c2ccccn2)cc(-c2conn2)c1.
What is the InChIKey of 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole?
The InChIKey is GGWIFWIMHZGJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4OS/c20-9-16-12-6-10(13-3-1-2-4-15-13)5-11(7-12)14-8-19-18-17-14/h1-8H.
What are the key properties of 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole?
4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole has a molecular weight of 280.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isothiocyanato-5-pyridin-2-ylphenyl)oxadiazole is sourced from PubChem (CID 88831317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).