5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione

C12H14FIN2O2S — CID 66099774

IUPAC5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCOCCOCCn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C12H14FIN2O2S/c1-17-4-5-18-3-2-16-11-6-8(13)9(14)7-10(11)15-12(16)19/h6-7H,2-5H2,1H3,(H,15,19)
InChIKeyBJDNCXOLYBVORL-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.11
Rot. Bonds6

About 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 66099774) has the molecular formula C12H14FIN2O2S and a molecular weight of 396.23 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID66099774
Molecular FormulaC12H14FIN2O2S
Molecular Weight396.23 g/mol
Exact Mass395.98
IUPAC Name5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCOCCOCCn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C12H14FIN2O2S/c1-17-4-5-18-3-2-16-11-6-8(13)9(14)7-10(11)15-12(16)19/h6-7H,2-5H2,1H3,(H,15,19)
InChIKeyBJDNCXOLYBVORL-UHFFFAOYSA-N
XLogP3.11
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 66099776
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
6-fluoro-5-iodo-1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-amine
CID 66101386
3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114856
6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66078281
5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 116737698
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 106405773
N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 115356938
3-[2-(2-methoxyethoxy)ethyl]-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301732

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione (CID 66099774) is 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione is COCCOCCn1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is BJDNCXOLYBVORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2O2S/c1-17-4-5-18-3-2-16-11-6-8(13)9(14)7-10(11)15-12(16)19/h6-7H,2-5H2,1H3,(H,15,19).
What are the key properties of 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 396.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66099774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).