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

C15H19FIN3S — CID 66102328

IUPAC5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)N1CCC(Cn2c(=S)[nH]c3cc(I)c(F)cc32)C1
InChIInChI=1S/C15H19FIN3S/c1-9(2)19-4-3-10(7-19)8-20-14-5-11(16)12(17)6-13(14)18-15(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyTYRNOEOJTBCMCI-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.17
Rot. Bonds3

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

5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 66102328) has the molecular formula C15H19FIN3S and a molecular weight of 419.31 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID66102328
Molecular FormulaC15H19FIN3S
Molecular Weight419.31 g/mol
Exact Mass419.03
IUPAC Name5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)N1CCC(Cn2c(=S)[nH]c3cc(I)c(F)cc32)C1
InChIInChI=1S/C15H19FIN3S/c1-9(2)19-4-3-10(7-19)8-20-14-5-11(16)12(17)6-13(14)18-15(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyTYRNOEOJTBCMCI-UHFFFAOYSA-N
XLogP4.17
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.17
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

5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66102138
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 66099776
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
4-ethyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 81336026
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 81335905
4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 66146981

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione (CID 66102328) is 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione is CC(C)N1CCC(Cn2c(=S)[nH]c3cc(I)c(F)cc32)C1.
What is the InChIKey of 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is TYRNOEOJTBCMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FIN3S/c1-9(2)19-4-3-10(7-19)8-20-14-5-11(16)12(17)6-13(14)18-15(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21).
What are the key properties of 5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 419.31 g/mol, XLogP of 4.17, 3 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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66102328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).