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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).