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

C8H5N3O3S — CID 794891

IUPAC5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C8H5N3O3S/c12-11(13)6-3-1-2-5(4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)
InChIKeyWRBROPFHVKCQKV-UHFFFAOYSA-N
MW223.21 g/mol
LogP2.31
Rot. Bonds2

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

5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 794891) has the molecular formula C8H5N3O3S and a molecular weight of 223.21 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID794891
Molecular FormulaC8H5N3O3S
Molecular Weight223.21 g/mol
Exact Mass223.01
IUPAC Name5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C8H5N3O3S/c12-11(13)6-3-1-2-5(4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)
InChIKeyWRBROPFHVKCQKV-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

5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol
CID 716470
HT1042
CID 325597
5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-ol
CID 12777258
5-[4-[(3-nitrophenyl)methylideneamino]phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 137662167
5-(4-Nitro-phenyl)-(1,3,4)oxadiazole-2-thiol
CID 682050
5-(2-Aminophenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 870908
5-(3,5-Dinitrophenyl)-1,3,4-oxadiazole-2-thiol
CID 12787692
5-(3-Isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol
CID 15273976
5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 171345592
5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 171347994
Ethyl 3-nitrobenzenecarboximidate
CID 5743526
3-Nitro-benzimidic acid methyl ester
CID 12200832

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 794891) is 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1cccc(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is WRBROPFHVKCQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3S/c12-11(13)6-3-1-2-5(4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15).
What are the key properties of 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-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 5-(3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 794891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).