5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione

C13H7BrCl2N2S — CID 65346934

IUPAC5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Br)cc2n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7BrCl2N2S/c14-7-1-4-11-12(5-7)18(13(19)17-11)8-2-3-9(15)10(16)6-8/h1-6H,(H,17,19)
InChIKeySYDBYFCZBCPMCM-UHFFFAOYSA-N
MW374.09 g/mol
LogP5.76
Rot. Bonds1

About 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione

5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione (PubChem CID 65346934) has the molecular formula C13H7BrCl2N2S and a molecular weight of 374.09 g/mol. Its IUPAC name is 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
PubChem CID65346934
Molecular FormulaC13H7BrCl2N2S
Molecular Weight374.09 g/mol
Exact Mass371.89
IUPAC Name5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Br)cc2n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7BrCl2N2S/c14-7-1-4-11-12(5-7)18(13(19)17-11)8-2-3-9(15)10(16)6-8/h1-6H,(H,17,19)
InChIKeySYDBYFCZBCPMCM-UHFFFAOYSA-N
XLogP5.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.09
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione (CID 65346934) is 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Br)cc2n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is SYDBYFCZBCPMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2S/c14-7-1-4-11-12(5-7)18(13(19)17-11)8-2-3-9(15)10(16)6-8/h1-6H,(H,17,19).
What are the key properties of 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione?
5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 374.09 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).