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

C9H6ClF3N2S — CID 43659950

IUPAC4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C9H6ClF3N2S/c10-5-2-1-3-6-7(5)15(8(16)14-6)4-9(11,12)13/h1-3H,4H2,(H,14,16)
InChIKeyLUEDLBKSGFMLIU-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.91
Rot. Bonds1

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

4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione (PubChem CID 43659950) has the molecular formula C9H6ClF3N2S and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
PubChem CID43659950
Molecular FormulaC9H6ClF3N2S
Molecular Weight266.68 g/mol
Exact Mass265.99
IUPAC Name4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C9H6ClF3N2S/c10-5-2-1-3-6-7(5)15(8(16)14-6)4-9(11,12)13/h1-3H,4H2,(H,14,16)
InChIKeyLUEDLBKSGFMLIU-UHFFFAOYSA-N
XLogP3.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276664
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 43659819
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 64695746
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62269118
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873820
4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 43660421
4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione
CID 106290410
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione (CID 43659950) is 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione is FC(F)(F)Cn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
The InChIKey is LUEDLBKSGFMLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2S/c10-5-2-1-3-6-7(5)15(8(16)14-6)4-9(11,12)13/h1-3H,4H2,(H,14,16).
What are the key properties of 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione has a molecular weight of 266.68 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).