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

C15H12ClFN2S — CID 43659593

IUPAC6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cccc(CCn2c(=S)[nH]c3cc(Cl)ccc32)c1
InChIInChI=1S/C15H12ClFN2S/c16-11-4-5-14-13(9-11)18-15(20)19(14)7-6-10-2-1-3-12(17)8-10/h1-5,8-9H,6-7H2,(H,18,20)
InChIKeyHDBOWUIAGLXARZ-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.73
Rot. Bonds3

About 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 43659593) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID43659593
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cccc(CCn2c(=S)[nH]c3cc(Cl)ccc32)c1
InChIInChI=1S/C15H12ClFN2S/c16-11-4-5-14-13(9-11)18-15(20)19(14)7-6-10-2-1-3-12(17)8-10/h1-5,8-9H,6-7H2,(H,18,20)
InChIKeyHDBOWUIAGLXARZ-UHFFFAOYSA-N
XLogP4.73
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.73
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-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547117
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole
CID 43659788
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (CID 43659593) is 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is Fc1cccc(CCn2c(=S)[nH]c3cc(Cl)ccc32)c1.
What is the InChIKey of 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is HDBOWUIAGLXARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c16-11-4-5-14-13(9-11)18-15(20)19(14)7-6-10-2-1-3-12(17)8-10/h1-5,8-9H,6-7H2,(H,18,20).
What are the key properties of 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 306.79 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).