5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione

C10H8ClF3N2S — CID 115470095

IUPAC5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)CCn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C10H8ClF3N2S/c11-6-1-2-7-8(5-6)16(9(17)15-7)4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyZNJIDLONBUAZSH-UHFFFAOYSA-N
MW280.70 g/mol
LogP4.30
Rot. Bonds2

About 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione

5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione (PubChem CID 115470095) has the molecular formula C10H8ClF3N2S and a molecular weight of 280.70 g/mol. Its IUPAC name is 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
PubChem CID115470095
Molecular FormulaC10H8ClF3N2S
Molecular Weight280.70 g/mol
Exact Mass280.00
IUPAC Name5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)CCn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C10H8ClF3N2S/c11-6-1-2-7-8(5-6)16(9(17)15-7)4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyZNJIDLONBUAZSH-UHFFFAOYSA-N
XLogP4.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 54.30
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-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 114126804
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462843
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione
CID 115470193
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
5-chloro-3-(2-methylbutyl)-1H-benzimidazole-2-thione
CID 115470074

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione (CID 115470095) is 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione is FC(F)(F)CCn1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
The InChIKey is ZNJIDLONBUAZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2S/c11-6-1-2-7-8(5-6)16(9(17)15-7)4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17).
What are the key properties of 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione has a molecular weight of 280.70 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).