3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide

C11H8FI2N3S — CID 114272432

IUPAC3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)cc(Cn2cnc(I)c2I)c1
InChIInChI=1S/C11H8FI2N3S/c12-8-2-6(1-7(3-8)11(15)18)4-17-5-16-9(13)10(17)14/h1-3,5H,4H2,(H2,15,18)
InChIKeyKBUBPKPIBMNWPQ-UHFFFAOYSA-N
MW487.08 g/mol
LogP2.91
Rot. Bonds3

About 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide

3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 114272432) has the molecular formula C11H8FI2N3S and a molecular weight of 487.08 g/mol. Its IUPAC name is 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
PubChem CID114272432
Molecular FormulaC11H8FI2N3S
Molecular Weight487.08 g/mol
Exact Mass486.85
IUPAC Name3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)cc(Cn2cnc(I)c2I)c1
InChIInChI=1S/C11H8FI2N3S/c12-8-2-6(1-7(3-8)11(15)18)4-17-5-16-9(13)10(17)14/h1-3,5H,4H2,(H2,15,18)
InChIKeyKBUBPKPIBMNWPQ-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.08
LogP ≤ 52.91
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

3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797728
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 105411294
5-[(4,5-diiodoimidazol-1-yl)methyl]-1,2-oxazole
CID 130508280
3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
CID 62351814
2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide
CID 103102599
3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511879
3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 82716641
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 114012086
3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline
CID 112646393
4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83098928

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide (CID 114272432) is 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)cc(Cn2cnc(I)c2I)c1.
What is the InChIKey of 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is KBUBPKPIBMNWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FI2N3S/c12-8-2-6(1-7(3-8)11(15)18)4-17-5-16-9(13)10(17)14/h1-3,5H,4H2,(H2,15,18).
What are the key properties of 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide?
3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 487.08 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 114272432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).