3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione

C8H5N3O3S — CID 21494446

IUPAC3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C8H5N3O3S/c12-11(13)6-3-1-5(2-4-6)7-9-8(15)14-10-7/h1-4H,(H,9,10,15)
InChIKeyWJEQTEBMKMBXKD-UHFFFAOYSA-N
MW223.21 g/mol
LogP2.31
Rot. Bonds2

About 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione

3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 21494446) has the molecular formula C8H5N3O3S and a molecular weight of 223.21 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID21494446
Molecular FormulaC8H5N3O3S
Molecular Weight223.21 g/mol
Exact Mass223.01
IUPAC Name3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C8H5N3O3S/c12-11(13)6-3-1-5(2-4-6)7-9-8(15)14-10-7/h1-4H,(H,9,10,15)
InChIKeyWJEQTEBMKMBXKD-UHFFFAOYSA-N
XLogP2.31
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 43654581
4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione
CID 106799039
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
3-(4-nitrophenyl)furan-2-carboxylic acid
CID 67253142
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]aniline
CID 141021158
4,5-bis(4-chlorophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 2832814

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione (CID 21494446) is 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione is O=[N+]([O-])c1ccc(-c2nc(=S)o[nH]2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is WJEQTEBMKMBXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3S/c12-11(13)6-3-1-5(2-4-6)7-9-8(15)14-10-7/h1-4H,(H,9,10,15).
What are the key properties of 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione?
3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 223.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 21494446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).