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

C14H11FIN3S — CID 66099788

IUPAC5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccnc1Cn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C14H11FIN3S/c1-8-3-2-4-17-12(8)7-19-13-5-9(15)10(16)6-11(13)18-14(19)20/h2-6H,7H2,1H3,(H,18,20)
InChIKeyILPYNJIOSDSSRO-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.19
Rot. Bonds2

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

5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 66099788) has the molecular formula C14H11FIN3S and a molecular weight of 399.23 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID66099788
Molecular FormulaC14H11FIN3S
Molecular Weight399.23 g/mol
Exact Mass398.97
IUPAC Name5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccnc1Cn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C14H11FIN3S/c1-8-3-2-4-17-12(8)7-19-13-5-9(15)10(16)6-11(13)18-14(19)20/h2-6H,7H2,1H3,(H,18,20)
InChIKeyILPYNJIOSDSSRO-UHFFFAOYSA-N
XLogP4.19
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296475
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 82742818
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
5,6-difluoro-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 116620901
3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300178
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 66099788) is 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is Cc1cccnc1Cn1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is ILPYNJIOSDSSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FIN3S/c1-8-3-2-4-17-12(8)7-19-13-5-9(15)10(16)6-11(13)18-14(19)20/h2-6H,7H2,1H3,(H,18,20).
What are the key properties of 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 399.23 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66099788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).