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

C11H8ClFN4OS — CID 66079048

IUPAC6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)n1
InChIInChI=1S/C11H8ClFN4OS/c1-5-14-10(18-16-5)4-17-9-3-7(13)6(12)2-8(9)15-11(17)19/h2-3H,4H2,1H3,(H,15,19)
InChIKeyWXRYPEMCLBSDAD-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.23
Rot. Bonds2

About 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 66079048) has the molecular formula C11H8ClFN4OS and a molecular weight of 298.73 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID66079048
Molecular FormulaC11H8ClFN4OS
Molecular Weight298.73 g/mol
Exact Mass298.01
IUPAC Name6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)n1
InChIInChI=1S/C11H8ClFN4OS/c1-5-14-10(18-16-5)4-17-9-3-7(13)6(12)2-8(9)15-11(17)19/h2-3H,4H2,1H3,(H,15,19)
InChIKeyWXRYPEMCLBSDAD-UHFFFAOYSA-N
XLogP3.23
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (CID 66079048) is 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is Cc1noc(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)n1.
What is the InChIKey of 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is WXRYPEMCLBSDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4OS/c1-5-14-10(18-16-5)4-17-9-3-7(13)6(12)2-8(9)15-11(17)19/h2-3H,4H2,1H3,(H,15,19).
What are the key properties of 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 298.73 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66079048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).