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

C13H10FIN4S — CID 66102140

IUPAC5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cnc(Cn2c(=S)[nH]c3cc(I)c(F)cc32)cn1
InChIInChI=1S/C13H10FIN4S/c1-7-4-17-8(5-16-7)6-19-12-2-9(14)10(15)3-11(12)18-13(19)20/h2-5H,6H2,1H3,(H,18,20)
InChIKeyFKKZONSBKXJSDJ-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.59
Rot. Bonds2

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

5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 66102140) has the molecular formula C13H10FIN4S and a molecular weight of 400.22 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID66102140
Molecular FormulaC13H10FIN4S
Molecular Weight400.22 g/mol
Exact Mass399.97
IUPAC Name5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cnc(Cn2c(=S)[nH]c3cc(I)c(F)cc32)cn1
InChIInChI=1S/C13H10FIN4S/c1-7-4-17-8(5-16-7)6-19-12-2-9(14)10(15)3-11(12)18-13(19)20/h2-5H,6H2,1H3,(H,18,20)
InChIKeyFKKZONSBKXJSDJ-UHFFFAOYSA-N
XLogP3.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66088801
6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 55122237
5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 66099788
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66099774
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
CID 66102328
5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66102138
N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 115356938

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione (CID 66102140) is 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione is Cc1cnc(Cn2c(=S)[nH]c3cc(I)c(F)cc32)cn1.
What is the InChIKey of 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is FKKZONSBKXJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN4S/c1-7-4-17-8(5-16-7)6-19-12-2-9(14)10(15)3-11(12)18-13(19)20/h2-5H,6H2,1H3,(H,18,20).
What are the key properties of 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 400.22 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66102140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).