6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione

C14H10FIN2OS — CID 63598212

IUPAC6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(I)cc1
InChIInChI=1S/C14H10FIN2OS/c1-19-13-7-12-11(6-10(13)15)17-14(20)18(12)9-4-2-8(16)3-5-9/h2-7H,1H3,(H,17,20)
InChIKeyLPWPVTSJSKUNKM-UHFFFAOYSA-N
MW400.22 g/mol
LogP4.44
Rot. Bonds2

About 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione

6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 63598212) has the molecular formula C14H10FIN2OS and a molecular weight of 400.22 g/mol. Its IUPAC name is 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione
PubChem CID63598212
Molecular FormulaC14H10FIN2OS
Molecular Weight400.22 g/mol
Exact Mass399.95
IUPAC Name6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(I)cc1
InChIInChI=1S/C14H10FIN2OS/c1-19-13-7-12-11(6-10(13)15)17-14(20)18(12)9-4-2-8(16)3-5-9/h2-7H,1H3,(H,17,20)
InChIKeyLPWPVTSJSKUNKM-UHFFFAOYSA-N
XLogP4.44
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 54.44
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'}

Analyze 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599093
6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
CID 63598909
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171
5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
CID 66099769
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908
3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 107601269
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599271
3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 82747308
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione (CID 63598212) is 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(I)cc1.
What is the InChIKey of 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is LPWPVTSJSKUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FIN2OS/c1-19-13-7-12-11(6-10(13)15)17-14(20)18(12)9-4-2-8(16)3-5-9/h2-7H,1H3,(H,17,20).
What are the key properties of 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione?
6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 400.22 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 63598212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).