5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione

C14H9F2IN2OS — CID 114840171

IUPAC5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCOc1cc(-n2c(=S)[nH]c3cc(I)c(F)cc32)ccc1F
InChIInChI=1S/C14H9F2IN2OS/c1-20-13-4-7(2-3-8(13)15)19-12-5-9(16)10(17)6-11(12)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyFVAVSUQVBPBPSH-UHFFFAOYSA-N
MW418.21 g/mol
LogP4.58
Rot. Bonds2

About 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione

5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione (PubChem CID 114840171) has the molecular formula C14H9F2IN2OS and a molecular weight of 418.21 g/mol. Its IUPAC name is 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
PubChem CID114840171
Molecular FormulaC14H9F2IN2OS
Molecular Weight418.21 g/mol
Exact Mass417.94
IUPAC Name5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCOc1cc(-n2c(=S)[nH]c3cc(I)c(F)cc32)ccc1F
InChIInChI=1S/C14H9F2IN2OS/c1-20-13-4-7(2-3-8(13)15)19-12-5-9(16)10(17)6-11(12)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyFVAVSUQVBPBPSH-UHFFFAOYSA-N
XLogP4.58
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 54.58
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-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
CID 66099769
6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 63598212
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599093
6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629
2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 66102329
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100730
6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
CID 63598909
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101910
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione (CID 114840171) is 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione is COc1cc(-n2c(=S)[nH]c3cc(I)c(F)cc32)ccc1F.
What is the InChIKey of 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is FVAVSUQVBPBPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2IN2OS/c1-20-13-4-7(2-3-8(13)15)19-12-5-9(16)10(17)6-11(12)18-14(19)21/h2-6H,1H3,(H,18,21).
What are the key properties of 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 418.21 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 114840171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).