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

C12H10ClFN4OS — CID 106419409

IUPAC5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3cc(F)c(Cl)cc32)no1
InChIInChI=1S/C12H10ClFN4OS/c1-6-15-11(17-19-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20)
InChIKeyKNXUJMIMJMYEEQ-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.43
Rot. Bonds3

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

5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419409) has the molecular formula C12H10ClFN4OS and a molecular weight of 312.76 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419409
Molecular FormulaC12H10ClFN4OS
Molecular Weight312.76 g/mol
Exact Mass312.02
IUPAC Name5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3cc(F)c(Cl)cc32)no1
InChIInChI=1S/C12H10ClFN4OS/c1-6-15-11(17-19-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20)
InChIKeyKNXUJMIMJMYEEQ-UHFFFAOYSA-N
XLogP3.43
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405596
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008272
6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405601
6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 66079048
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419471

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419409) is 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cc1nc(CCn2c(=S)[nH]c3cc(F)c(Cl)cc32)no1.
What is the InChIKey of 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is KNXUJMIMJMYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4OS/c1-6-15-11(17-19-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20).
What are the key properties of 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 312.76 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).