4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione

C13H7Cl2IN2S — CID 107636879

IUPAC4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1-c1ccc(Cl)cc1I
InChIInChI=1S/C13H7Cl2IN2S/c14-7-4-5-11(9(16)6-7)18-12-8(15)2-1-3-10(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyNZFHQXILEBNZOK-UHFFFAOYSA-N
MW421.09 g/mol
LogP5.60
Rot. Bonds1

About 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione

4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione (PubChem CID 107636879) has the molecular formula C13H7Cl2IN2S and a molecular weight of 421.09 g/mol. Its IUPAC name is 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
PubChem CID107636879
Molecular FormulaC13H7Cl2IN2S
Molecular Weight421.09 g/mol
Exact Mass419.88
IUPAC Name4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1-c1ccc(Cl)cc1I
InChIInChI=1S/C13H7Cl2IN2S/c14-7-4-5-11(9(16)6-7)18-12-8(15)2-1-3-10(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyNZFHQXILEBNZOK-UHFFFAOYSA-N
XLogP5.60
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.09
LogP ≤ 55.60
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-(4-bromo-2-fluorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 43660527
3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 103480576
6-chloro-3-(4-chloro-2-iodophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107636881
4-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 63545848
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 43660421
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
CID 43660906
4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114253725
3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099950
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107637625

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione (CID 107636879) is 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cccc(Cl)c2n1-c1ccc(Cl)cc1I.
What is the InChIKey of 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione?
The InChIKey is NZFHQXILEBNZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2IN2S/c14-7-4-5-11(9(16)6-7)18-12-8(15)2-1-3-10(12)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione?
4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione has a molecular weight of 421.09 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 107636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).