7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

C15H12ClFN2S — CID 104836351

IUPAC7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1cccc(F)c1)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H12ClFN2S/c1-9(10-4-2-5-11(17)8-10)19-13-7-3-6-12(16)14(13)18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeyCDHSMTXIHNJYMH-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.10
Rot. Bonds2

About 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 104836351) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID104836351
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1cccc(F)c1)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H12ClFN2S/c1-9(10-4-2-5-11(17)8-10)19-13-7-3-6-12(16)14(13)18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeyCDHSMTXIHNJYMH-UHFFFAOYSA-N
XLogP5.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-3-[1-(3-fluorophenyl)ethyl]-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

7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836632
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 60790254
1-[1-(2-chlorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718269
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
3-[1-(3-fluorophenyl)ethyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138280
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
3-[1-(3-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102318

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (CID 104836351) is 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is CC(c1cccc(F)c1)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is CDHSMTXIHNJYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-9(10-4-2-5-11(17)8-10)19-13-7-3-6-12(16)14(13)18-15(19)20/h2-9H,1H3,(H,18,20).
What are the key properties of 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 306.79 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).