5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione

C14H9F3N2S — CID 115508287

IUPAC5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1c(F)cccc1-n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C14H9F3N2S/c1-7-9(16)3-2-4-11(7)19-12-6-8(15)5-10(17)13(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyLJLSVJCRQAOXNX-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.41
Rot. Bonds1

About 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione

5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 115508287) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID115508287
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1c(F)cccc1-n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C14H9F3N2S/c1-7-9(16)3-2-4-11(7)19-12-6-8(15)5-10(17)13(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyLJLSVJCRQAOXNX-UHFFFAOYSA-N
XLogP4.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.41
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

6-fluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 55221176
5-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115470010
3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508442
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119
4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
CID 115508494
4-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 63545848
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445
3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100339
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione (CID 115508287) is 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione is Cc1c(F)cccc1-n1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is LJLSVJCRQAOXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c1-7-9(16)3-2-4-11(7)19-12-6-8(15)5-10(17)13(12)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 294.30 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).