4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione

C11H8F2N4OS — CID 62532707

IUPAC4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)n1
InChIInChI=1S/C11H8F2N4OS/c1-5-14-8(18-16-5)4-17-10-7(15-11(17)19)3-2-6(12)9(10)13/h2-3H,4H2,1H3,(H,15,19)
InChIKeyDFGPEAKSMVDQPS-UHFFFAOYSA-N
MW282.28 g/mol
LogP2.72
Rot. Bonds2

About 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione

4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62532707) has the molecular formula C11H8F2N4OS and a molecular weight of 282.28 g/mol. Its IUPAC name is 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID62532707
Molecular FormulaC11H8F2N4OS
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)n1
InChIInChI=1S/C11H8F2N4OS/c1-5-14-8(18-16-5)4-17-10-7(15-11(17)19)3-2-6(12)9(10)13/h2-3H,4H2,1H3,(H,15,19)
InChIKeyDFGPEAKSMVDQPS-UHFFFAOYSA-N
XLogP2.72
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (CID 62532707) is 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is Cc1noc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)n1.
What is the InChIKey of 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is DFGPEAKSMVDQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4OS/c1-5-14-8(18-16-5)4-17-10-7(15-11(17)19)3-2-6(12)9(10)13/h2-3H,4H2,1H3,(H,15,19).
What are the key properties of 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 282.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62532707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).