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

C12H9BrFN3S2 — CID 116737596

IUPAC5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1csc(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)n1
InChIInChI=1S/C12H9BrFN3S2/c1-6-5-19-11(15-6)4-17-10-2-7(13)8(14)3-9(10)16-12(17)18/h2-3,5H,4H2,1H3,(H,16,18)
InChIKeyQMQSZHBRJWSPLJ-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.41
Rot. Bonds2

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

5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 116737596) has the molecular formula C12H9BrFN3S2 and a molecular weight of 358.26 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID116737596
Molecular FormulaC12H9BrFN3S2
Molecular Weight358.26 g/mol
Exact Mass356.94
IUPAC Name5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1csc(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)n1
InChIInChI=1S/C12H9BrFN3S2/c1-6-5-19-11(15-6)4-17-10-2-7(13)8(14)3-9(10)16-12(17)18/h2-3,5H,4H2,1H3,(H,16,18)
InChIKeyQMQSZHBRJWSPLJ-UHFFFAOYSA-N
XLogP4.41
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088409
6-chloro-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66079046
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088801
5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419471
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 66087630
6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241977
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione (CID 116737596) is 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione is Cc1csc(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)n1.
What is the InChIKey of 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is QMQSZHBRJWSPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3S2/c1-6-5-19-11(15-6)4-17-10-2-7(13)8(14)3-9(10)16-12(17)18/h2-3,5H,4H2,1H3,(H,16,18).
What are the key properties of 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 358.26 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).