3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione

C13H5Cl2F3N2S — CID 107575814

IUPAC3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(-c3cc(Cl)c(F)c(Cl)c3)c2c1
InChIInChI=1S/C13H5Cl2F3N2S/c14-7-3-6(4-8(15)11(7)18)20-10-2-5(16)1-9(17)12(10)19-13(20)21/h1-4H,(H,19,21)
InChIKeyVASKEUBBTGBELJ-UHFFFAOYSA-N
MW349.16 g/mol
LogP5.41
Rot. Bonds1

About 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione

3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 107575814) has the molecular formula C13H5Cl2F3N2S and a molecular weight of 349.16 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID107575814
Molecular FormulaC13H5Cl2F3N2S
Molecular Weight349.16 g/mol
Exact Mass347.95
IUPAC Name3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(-c3cc(Cl)c(F)c(Cl)c3)c2c1
InChIInChI=1S/C13H5Cl2F3N2S/c14-7-3-6(4-8(15)11(7)18)20-10-2-5(16)1-9(17)12(10)19-13(20)21/h1-4H,(H,19,21)
InChIKeyVASKEUBBTGBELJ-UHFFFAOYSA-N
XLogP5.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.16
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508442
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 107575787
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
CID 115508494
7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107579362
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 107575814) is 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione is Fc1cc(F)c2[nH]c(=S)n(-c3cc(Cl)c(F)c(Cl)c3)c2c1.
What is the InChIKey of 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is VASKEUBBTGBELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3N2S/c14-7-3-6(4-8(15)11(7)18)20-10-2-5(16)1-9(17)12(10)19-13(20)21/h1-4H,(H,19,21).
What are the key properties of 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 349.16 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107575814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).