3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione

C13H7Cl2IN2S — CID 66065495

IUPAC3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H7Cl2IN2S/c14-7-3-8(15)5-10(4-7)18-12-2-1-9(16)6-11(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyXPKLYONMBGTDGW-UHFFFAOYSA-N
MW421.09 g/mol
LogP5.60
Rot. Bonds1

About 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione

3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66065495) has the molecular formula C13H7Cl2IN2S and a molecular weight of 421.09 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
PubChem CID66065495
Molecular FormulaC13H7Cl2IN2S
Molecular Weight421.09 g/mol
Exact Mass419.88
IUPAC Name3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H7Cl2IN2S/c14-7-3-8(15)5-10(4-7)18-12-2-1-9(16)6-11(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyXPKLYONMBGTDGW-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione (CID 66065495) is 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is XPKLYONMBGTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2IN2S/c14-7-3-8(15)5-10(4-7)18-12-2-1-9(16)6-11(12)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione?
3-(3,5-dichlorophenyl)-6-iodo-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 3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66065495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).