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

C13H7ClFIN2S — CID 66100730

IUPAC3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2-c1cccc(Cl)c1
InChIInChI=1S/C13H7ClFIN2S/c14-7-2-1-3-8(4-7)18-12-5-9(15)10(16)6-11(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyPEOYRKLYEDHGLT-UHFFFAOYSA-N
MW404.64 g/mol
LogP5.09
Rot. Bonds1

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

3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66100730) has the molecular formula C13H7ClFIN2S and a molecular weight of 404.64 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66100730
Molecular FormulaC13H7ClFIN2S
Molecular Weight404.64 g/mol
Exact Mass403.90
IUPAC Name3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2-c1cccc(Cl)c1
InChIInChI=1S/C13H7ClFIN2S/c14-7-2-1-3-8(4-7)18-12-5-9(15)10(16)6-11(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyPEOYRKLYEDHGLT-UHFFFAOYSA-N
XLogP5.09
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099950
6-chloro-5-fluoro-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66076885
2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 66102329
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171
3-[1-(3-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102318
3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100339
3-(3-chlorophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005897
5-bromo-3-(3-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737423
5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737426
5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
CID 66099769
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099949
5-chloro-3-phenyl-1H-benzimidazole-2-thione
CID 3061814

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66100730) is 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is Fc1cc2c(cc1I)[nH]c(=S)n2-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is PEOYRKLYEDHGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFIN2S/c14-7-2-1-3-8(4-7)18-12-5-9(15)10(16)6-11(12)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 404.64 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66100730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).