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

C12H7Br2FN2S2 — CID 116737748

IUPAC5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(Cc3ccc(Br)s3)c2cc1Br
InChIInChI=1S/C12H7Br2FN2S2/c13-7-3-10-9(4-8(7)15)16-12(18)17(10)5-6-1-2-11(14)19-6/h1-4H,5H2,(H,16,18)
InChIKeyLQGKQYZSFGAQRU-UHFFFAOYSA-N
MW422.14 g/mol
LogP5.47
Rot. Bonds2

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

5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737748) has the molecular formula C12H7Br2FN2S2 and a molecular weight of 422.14 g/mol. Its IUPAC name is 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737748
Molecular FormulaC12H7Br2FN2S2
Molecular Weight422.14 g/mol
Exact Mass419.84
IUPAC Name5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(Cc3ccc(Br)s3)c2cc1Br
InChIInChI=1S/C12H7Br2FN2S2/c13-7-3-10-9(4-8(7)15)16-12(18)17(10)5-6-1-2-11(14)19-6/h1-4H,5H2,(H,16,18)
InChIKeyLQGKQYZSFGAQRU-UHFFFAOYSA-N
XLogP5.47
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.14
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 66087630
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
6-bromo-5-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178507
5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737561
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 116737596
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088801
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241977

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (CID 116737748) is 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(Cc3ccc(Br)s3)c2cc1Br.
What is the InChIKey of 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is LQGKQYZSFGAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2FN2S2/c13-7-3-10-9(4-8(7)15)16-12(18)17(10)5-6-1-2-11(14)19-6/h1-4H,5H2,(H,16,18).
What are the key properties of 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 422.14 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).