5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione

C12H14FIN2S — CID 66100129

IUPAC5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
SMILESCCCC(C)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C12H14FIN2S/c1-3-4-7(2)16-11-5-8(13)9(14)6-10(11)15-12(16)17/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyOEFVRUICFSQLBP-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.80
Rot. Bonds3

About 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione (PubChem CID 66100129) has the molecular formula C12H14FIN2S and a molecular weight of 364.23 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
PubChem CID66100129
Molecular FormulaC12H14FIN2S
Molecular Weight364.23 g/mol
Exact Mass363.99
IUPAC Name5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
SMILESCCCC(C)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C12H14FIN2S/c1-3-4-7(2)16-11-5-8(13)9(14)6-10(11)15-12(16)17/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyOEFVRUICFSQLBP-UHFFFAOYSA-N
XLogP4.80
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione (CID 66100129) is 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione is CCCC(C)n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is OEFVRUICFSQLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2S/c1-3-4-7(2)16-11-5-8(13)9(14)6-10(11)15-12(16)17/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 364.23 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 66100129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).