3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione

C15H12ClIN2S — CID 66082679

IUPAC3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CCc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClIN2S/c16-11-3-1-10(2-4-11)7-8-19-14-6-5-12(17)9-13(14)18-15(19)20/h1-6,9H,7-8H2,(H,18,20)
InChIKeyJEGXWEGIYAOQIA-UHFFFAOYSA-N
MW414.70 g/mol
LogP5.20
Rot. Bonds3

About 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione

3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66082679) has the molecular formula C15H12ClIN2S and a molecular weight of 414.70 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
PubChem CID66082679
Molecular FormulaC15H12ClIN2S
Molecular Weight414.70 g/mol
Exact Mass413.95
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CCc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClIN2S/c16-11-3-1-10(2-4-11)7-8-19-14-6-5-12(17)9-13(14)18-15(19)20/h1-6,9H,7-8H2,(H,18,20)
InChIKeyJEGXWEGIYAOQIA-UHFFFAOYSA-N
XLogP5.20
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 55.20
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

6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
CID 66081315
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659593
3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 106034916
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione (CID 66082679) is 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is JEGXWEGIYAOQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIN2S/c16-11-3-1-10(2-4-11)7-8-19-14-6-5-12(17)9-13(14)18-15(19)20/h1-6,9H,7-8H2,(H,18,20).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 414.70 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66082679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).