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

C13H7ClF2N2S — CID 83087303

IUPAC3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(-n2c(=S)[nH]c3ccccc32)c(Cl)c1
InChIInChI=1S/C13H7ClF2N2S/c14-8-5-7(15)6-9(16)12(8)18-11-4-2-1-3-10(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyKMZOXSADAYYLES-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.62
Rot. Bonds1

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

3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 83087303) has the molecular formula C13H7ClF2N2S and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
PubChem CID83087303
Molecular FormulaC13H7ClF2N2S
Molecular Weight296.73 g/mol
Exact Mass296.00
IUPAC Name3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(-n2c(=S)[nH]c3ccccc32)c(Cl)c1
InChIInChI=1S/C13H7ClF2N2S/c14-8-5-7(15)6-9(16)12(8)18-11-4-2-1-3-10(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyKMZOXSADAYYLES-UHFFFAOYSA-N
XLogP4.62
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.62
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

2-Benzimidazolinethione, 5-chloro-
CID 2056429
1-Phenyl-1H-benzimidazol-2-YL hydrosulfide
CID 720852
6-Chloro-5-fluorobenzimidazole-2-thiol
CID 1268248
5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 3002996
5-chloro-3-[(3,5-difluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 44578738
2H-Benzimidazole-2-thione, 1,3-dihydro-6-chloro-1-phenyl-
CID 3061814
3-(2-aminophenyl)-1H-benzimidazole-2-thione
CID 83417857
7-Chloro-1-methyl-1H-benzo[d]imidazole-2(3H)-thione
CID 43659827
4-Chloro-1H-benzo[d]imidazole-2(3H)-thione
CID 12699046
4-Chloro-1-methyl-1H-benzo[d]imidazole-2(3H)-thione
CID 84619593
1-(2-Chlorophenyl)-3-(4-fluorophenyl)thiourea
CID 681236
1-(2-Chloro-6-fluorophenyl)-3-phenylthiourea
CID 116510382

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione (CID 83087303) is 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione is Fc1cc(F)c(-n2c(=S)[nH]c3ccccc32)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is KMZOXSADAYYLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2S/c14-8-5-7(15)6-9(16)12(8)18-11-4-2-1-3-10(11)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione?
3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 296.73 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83087303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).