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

C13H10BrFN4S — CID 66088801

IUPAC6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cnc(Cn2c(=S)[nH]c3cc(Br)c(F)cc32)cn1
InChIInChI=1S/C13H10BrFN4S/c1-7-4-17-8(5-16-7)6-19-12-3-10(15)9(14)2-11(12)18-13(19)20/h2-5H,6H2,1H3,(H,18,20)
InChIKeyANSPMUFUXJQSSA-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.75
Rot. Bonds2

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

6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 66088801) has the molecular formula C13H10BrFN4S and a molecular weight of 353.22 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID66088801
Molecular FormulaC13H10BrFN4S
Molecular Weight353.22 g/mol
Exact Mass351.98
IUPAC Name6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cnc(Cn2c(=S)[nH]c3cc(Br)c(F)cc32)cn1
InChIInChI=1S/C13H10BrFN4S/c1-7-4-17-8(5-16-7)6-19-12-3-10(15)9(14)2-11(12)18-13(19)20/h2-5H,6H2,1H3,(H,18,20)
InChIKeyANSPMUFUXJQSSA-UHFFFAOYSA-N
XLogP3.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.75
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

5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66102140
6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 55122237
6-bromo-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088409
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
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
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-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
CID 66087630
5-bromo-6-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 116737596
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
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-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione (CID 66088801) is 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione is Cc1cnc(Cn2c(=S)[nH]c3cc(Br)c(F)cc32)cn1.
What is the InChIKey of 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is ANSPMUFUXJQSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4S/c1-7-4-17-8(5-16-7)6-19-12-3-10(15)9(14)2-11(12)18-13(19)20/h2-5H,6H2,1H3,(H,18,20).
What are the key properties of 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 353.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).