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

C9H7BrN2OS — CID 107915659

IUPAC3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCc1ccc(-c2nc(=S)o[nH]2)cc1Br
InChIInChI=1S/C9H7BrN2OS/c1-5-2-3-6(4-7(5)10)8-11-9(14)13-12-8/h2-4H,1H3,(H,11,12,14)
InChIKeyZFIDJLXSPWVZCX-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.47
Rot. Bonds1

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

3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 107915659) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID107915659
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCc1ccc(-c2nc(=S)o[nH]2)cc1Br
InChIInChI=1S/C9H7BrN2OS/c1-5-2-3-6(4-7(5)10)8-11-9(14)13-12-8/h2-4H,1H3,(H,11,12,14)
InChIKeyZFIDJLXSPWVZCX-UHFFFAOYSA-N
XLogP3.47
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.47
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-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione
CID 62955991
2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 107916133
5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole
CID 58170463
2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one
CID 136701853
2-bromo-5-(3-bromo-4-methylphenyl)-1H-imidazole
CID 91361676
3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione
CID 63553668
2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136701857
5-bromo-2-(3-bromo-4-methylphenyl)-N,6-dimethylpyrimidin-4-amine
CID 105410427
2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine
CID 105408003
2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 136701864
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 81488542

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione (CID 107915659) is 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione is Cc1ccc(-c2nc(=S)o[nH]2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is ZFIDJLXSPWVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c1-5-2-3-6(4-7(5)10)8-11-9(14)13-12-8/h2-4H,1H3,(H,11,12,14).
What are the key properties of 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione?
3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 271.14 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 107915659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).