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

C10H10N2OS — CID 62955991

IUPAC3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCc1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12,14)
InChIKeyUXMYOOKUQNYFHW-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.96
Rot. Bonds2

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

3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 62955991) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID62955991
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCc1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12,14)
InChIKeyUXMYOOKUQNYFHW-UHFFFAOYSA-N
XLogP2.96
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione
CID 107915659
2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione
CID 115279072
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911
3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione
CID 18693142
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
2-(4-ethylphenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63611424
3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
CID 146552667
methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 10625703
4-(4-ethylphenyl)-3-methyl-1,2-oxazole
CID 89297877
5-chloro-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 60984935

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione (CID 62955991) is 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione is CCc1ccc(-c2nc(=S)o[nH]2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is UXMYOOKUQNYFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12,14).
What are the key properties of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 62955991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).