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

C12H10BrFN4OS — CID 106419471

IUPAC5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1noc(CCn2c(=S)[nH]c3cc(F)c(Br)cc32)n1
InChIInChI=1S/C12H10BrFN4OS/c1-6-15-11(19-17-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20)
InChIKeyIBEOBJNUFWJMHX-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.53
Rot. Bonds3

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

5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419471) has the molecular formula C12H10BrFN4OS and a molecular weight of 357.21 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419471
Molecular FormulaC12H10BrFN4OS
Molecular Weight357.21 g/mol
Exact Mass355.97
IUPAC Name5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1noc(CCn2c(=S)[nH]c3cc(F)c(Br)cc32)n1
InChIInChI=1S/C12H10BrFN4OS/c1-6-15-11(19-17-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20)
InChIKeyIBEOBJNUFWJMHX-UHFFFAOYSA-N
XLogP3.53
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.53
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-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419458
5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420407
6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 66079048
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737561
6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241977
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419432
4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419436
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728
5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 116737596

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419471) is 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is Cc1noc(CCn2c(=S)[nH]c3cc(F)c(Br)cc32)n1.
What is the InChIKey of 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is IBEOBJNUFWJMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4OS/c1-6-15-11(19-17-6)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-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 357.21 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).