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

C12H9BrFN3S2 — CID 116737710

IUPAC5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCc3nccs3)c2cc1Br
InChIInChI=1S/C12H9BrFN3S2/c13-7-5-10-9(6-8(7)14)16-12(18)17(10)3-1-11-15-2-4-19-11/h2,4-6H,1,3H2,(H,16,18)
InChIKeyFMIHSRDHJGGBJB-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.30
Rot. Bonds3

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

5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 116737710) has the molecular formula C12H9BrFN3S2 and a molecular weight of 358.26 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID116737710
Molecular FormulaC12H9BrFN3S2
Molecular Weight358.26 g/mol
Exact Mass356.94
IUPAC Name5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCc3nccs3)c2cc1Br
InChIInChI=1S/C12H9BrFN3S2/c13-7-5-10-9(6-8(7)14)16-12(18)17(10)3-1-11-15-2-4-19-11/h2,4-6H,1,3H2,(H,16,18)
InChIKeyFMIHSRDHJGGBJB-UHFFFAOYSA-N
XLogP4.30
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.30
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-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 103592296
6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 66078864
5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 116737596
5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737561
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-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
CID 116737755
5-bromo-6-fluoro-1-[2-(1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 66088253
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
2-[2-[6-bromo-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739068
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-bromo-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088409

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 116737710) is 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(CCc3nccs3)c2cc1Br.
What is the InChIKey of 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is FMIHSRDHJGGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3S2/c13-7-5-10-9(6-8(7)14)16-12(18)17(10)3-1-11-15-2-4-19-11/h2,4-6H,1,3H2,(H,16,18).
What are the key properties of 5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 358.26 g/mol, XLogP of 4.30, 3 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-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).