5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione

C13H14FIN2OS — CID 66100170

IUPAC5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione
SMILESCOC1CCCC1n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C13H14FIN2OS/c1-18-12-4-2-3-10(12)17-11-5-7(14)8(15)6-9(11)16-13(17)19/h5-6,10,12H,2-4H2,1H3,(H,16,19)
InChIKeyMAWTVSBWMAZVRK-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.18
Rot. Bonds2

About 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione (PubChem CID 66100170) has the molecular formula C13H14FIN2OS and a molecular weight of 392.24 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione
PubChem CID66100170
Molecular FormulaC13H14FIN2OS
Molecular Weight392.24 g/mol
Exact Mass391.99
IUPAC Name5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione
SMILESCOC1CCCC1n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C13H14FIN2OS/c1-18-12-4-2-3-10(12)17-11-5-7(14)8(15)6-9(11)16-13(17)19/h5-6,10,12H,2-4H2,1H3,(H,16,19)
InChIKeyMAWTVSBWMAZVRK-UHFFFAOYSA-N
XLogP4.18
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.18
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

2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxycyclopentyl)benzimidazole
CID 66094060
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664
5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66099774
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737806
5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
CID 66102328
5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66102138
3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592327
6-fluoro-5-methyl-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 103592088
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171
3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592339
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione (CID 66100170) is 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione is COC1CCCC1n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione?
The InChIKey is MAWTVSBWMAZVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIN2OS/c1-18-12-4-2-3-10(12)17-11-5-7(14)8(15)6-9(11)16-13(17)19/h5-6,10,12H,2-4H2,1H3,(H,16,19).
What are the key properties of 5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione has a molecular weight of 392.24 g/mol, XLogP of 4.18, 2 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-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66100170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).