5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione

C13H5Cl3F2N2S — CID 83074467

IUPAC5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(-n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)c(Cl)c1
InChIInChI=1S/C13H5Cl3F2N2S/c14-6-3-10-11(4-7(6)15)20(13(21)19-10)12-8(16)1-5(17)2-9(12)18/h1-4H,(H,19,21)
InChIKeyYGYFTGXTUBEHSN-UHFFFAOYSA-N
MW365.62 g/mol
LogP5.93
Rot. Bonds1

About 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione

5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 83074467) has the molecular formula C13H5Cl3F2N2S and a molecular weight of 365.62 g/mol. Its IUPAC name is 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
PubChem CID83074467
Molecular FormulaC13H5Cl3F2N2S
Molecular Weight365.62 g/mol
Exact Mass363.92
IUPAC Name5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(-n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)c(Cl)c1
InChIInChI=1S/C13H5Cl3F2N2S/c14-6-3-10-11(4-7(6)15)20(13(21)19-10)12-8(16)1-5(17)2-9(12)18/h1-4H,(H,19,21)
InChIKeyYGYFTGXTUBEHSN-UHFFFAOYSA-N
XLogP5.93
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 83087303
3-(2-chloro-4,6-difluorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 83074466
3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613814
3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
CID 83087639
3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508442
3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 83088250
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione
CID 66076887
6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66079408
3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 83077983

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione (CID 83074467) is 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione is Fc1cc(F)c(-n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)c(Cl)c1.
What is the InChIKey of 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is YGYFTGXTUBEHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F2N2S/c14-6-3-10-11(4-7(6)15)20(13(21)19-10)12-8(16)1-5(17)2-9(12)18/h1-4H,(H,19,21).
What are the key properties of 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 365.62 g/mol, XLogP of 5.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83074467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).