6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione

C12H8BrFN2S2 — CID 66087630

IUPAC6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2Cc1cccs1
InChIInChI=1S/C12H8BrFN2S2/c13-8-4-10-11(5-9(8)14)16(12(17)15-10)6-7-2-1-3-18-7/h1-5H,6H2,(H,15,17)
InChIKeyZFJNSQYDSGQFFI-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.71
Rot. Bonds2

About 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 66087630) has the molecular formula C12H8BrFN2S2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID66087630
Molecular FormulaC12H8BrFN2S2
Molecular Weight343.25 g/mol
Exact Mass341.93
IUPAC Name6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2Cc1cccs1
InChIInChI=1S/C12H8BrFN2S2/c13-8-4-10-11(5-9(8)14)16(12(17)15-10)6-7-2-1-3-18-7/h1-5H,6H2,(H,15,17)
InChIKeyZFJNSQYDSGQFFI-UHFFFAOYSA-N
XLogP4.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.71
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-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178507
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714
7-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 60789505
6-bromo-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088409
6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088801
6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241977
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione (CID 66087630) is 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2Cc1cccs1.
What is the InChIKey of 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is ZFJNSQYDSGQFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2S2/c13-8-4-10-11(5-9(8)14)16(12(17)15-10)6-7-2-1-3-18-7/h1-5H,6H2,(H,15,17).
What are the key properties of 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 343.25 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66087630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).