4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione

C9H6N2O3S — CID 106799039

IUPAC4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2coc(=S)[nH]2)cc1
InChIInChI=1S/C9H6N2O3S/c12-11(13)7-3-1-6(2-4-7)8-5-14-9(15)10-8/h1-5H,(H,10,15)
InChIKeyOBWOJUNLOGIGCV-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.91
Rot. Bonds2

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

4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione (PubChem CID 106799039) has the molecular formula C9H6N2O3S and a molecular weight of 222.23 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione
PubChem CID106799039
Molecular FormulaC9H6N2O3S
Molecular Weight222.23 g/mol
Exact Mass222.01
IUPAC Name4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2coc(=S)[nH]2)cc1
InChIInChI=1S/C9H6N2O3S/c12-11(13)7-3-1-6(2-4-7)8-5-14-9(15)10-8/h1-5H,(H,10,15)
InChIKeyOBWOJUNLOGIGCV-UHFFFAOYSA-N
XLogP2.91
TPSA72.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-nitro-3H-1,3-oxazole-2-thione
CID 19798290
6-(4-nitrophenyl)-1H-pyridin-2-one
CID 122200181
3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione
CID 21494446
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4737321
2-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
4-methyl-2-(4-nitrophenyl)-1H-pyrrole
CID 102097290
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
2-bromo-4-(4-nitrophenyl)-1,3-oxazole
CID 102974582
2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium
CID 4074899
N-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103
4-nitrophenol
CID 88714583

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione (CID 106799039) is 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione is O=[N+]([O-])c1ccc(-c2coc(=S)[nH]2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione?
The InChIKey is OBWOJUNLOGIGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3S/c12-11(13)7-3-1-6(2-4-7)8-5-14-9(15)10-8/h1-5H,(H,10,15).
What are the key properties of 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione?
4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione has a molecular weight of 222.23 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 106799039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).