6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione

C13H11BrFN3OS — CID 79241977

IUPAC6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1Cn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H11BrFN3OS/c1-6-8(7(2)19-17-6)5-18-12-4-10(15)9(14)3-11(12)16-13(18)20/h3-4H,5H2,1-2H3,(H,16,20)
InChIKeyBHZJOFRIIAMNCG-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.25
Rot. Bonds2

About 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 79241977) has the molecular formula C13H11BrFN3OS and a molecular weight of 356.22 g/mol. Its IUPAC name is 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID79241977
Molecular FormulaC13H11BrFN3OS
Molecular Weight356.22 g/mol
Exact Mass354.98
IUPAC Name6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1Cn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H11BrFN3OS/c1-6-8(7(2)19-17-6)5-18-12-4-10(15)9(14)3-11(12)16-13(18)20/h3-4H,5H2,1-2H3,(H,16,20)
InChIKeyBHZJOFRIIAMNCG-UHFFFAOYSA-N
XLogP4.25
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (CID 79241977) is 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is Cc1noc(C)c1Cn1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is BHZJOFRIIAMNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3OS/c1-6-8(7(2)19-17-6)5-18-12-4-10(15)9(14)3-11(12)16-13(18)20/h3-4H,5H2,1-2H3,(H,16,20).
What are the key properties of 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 356.22 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 79241977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).