3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione

C15H19FIN3S — CID 107164598

IUPAC3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCN1CCC(C)(Cn2c(=S)[nH]c3cc(I)c(F)cc32)CC1
InChIInChI=1S/C15H19FIN3S/c1-15(3-5-19(2)6-4-15)9-20-13-7-10(16)11(17)8-12(13)18-14(20)21/h7-8H,3-6,9H2,1-2H3,(H,18,21)
InChIKeyOIYVVNSPDRYMFZ-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.17
Rot. Bonds2

About 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione

3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 107164598) has the molecular formula C15H19FIN3S and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID107164598
Molecular FormulaC15H19FIN3S
Molecular Weight419.31 g/mol
Exact Mass419.03
IUPAC Name3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCN1CCC(C)(Cn2c(=S)[nH]c3cc(I)c(F)cc32)CC1
InChIInChI=1S/C15H19FIN3S/c1-15(3-5-19(2)6-4-15)9-20-13-7-10(16)11(17)8-12(13)18-14(20)21/h7-8H,3-6,9H2,1-2H3,(H,18,21)
InChIKeyOIYVVNSPDRYMFZ-UHFFFAOYSA-N
XLogP4.17
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66099774
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
CID 66102328
5-fluoro-6-iodo-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66102140
5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66102138
5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 66099776
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114856
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 107164598) is 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione is CN1CCC(C)(Cn2c(=S)[nH]c3cc(I)c(F)cc32)CC1.
What is the InChIKey of 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is OIYVVNSPDRYMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FIN3S/c1-15(3-5-19(2)6-4-15)9-20-13-7-10(16)11(17)8-12(13)18-14(20)21/h7-8H,3-6,9H2,1-2H3,(H,18,21).
What are the key properties of 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 419.31 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 107164598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).