5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

C15H12ClFN2S — CID 115469791

IUPAC5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1ccc(CCn2c(=S)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H12ClFN2S/c16-11-3-6-13-14(9-11)19(15(20)18-13)8-7-10-1-4-12(17)5-2-10/h1-6,9H,7-8H2,(H,18,20)
InChIKeyRGJWIATVKNTXCI-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.73
Rot. Bonds3

About 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 115469791) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID115469791
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1ccc(CCn2c(=S)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H12ClFN2S/c16-11-3-6-13-14(9-11)19(15(20)18-13)8-7-10-1-4-12(17)5-2-10/h1-6,9H,7-8H2,(H,18,20)
InChIKeyRGJWIATVKNTXCI-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

3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 4053333
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659593
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 114126804
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (CID 115469791) is 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is Fc1ccc(CCn2c(=S)[nH]c3ccc(Cl)cc32)cc1.
What is the InChIKey of 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is RGJWIATVKNTXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c16-11-3-6-13-14(9-11)19(15(20)18-13)8-7-10-1-4-12(17)5-2-10/h1-6,9H,7-8H2,(H,18,20).
What are the key properties of 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
5-chloro-3-[2-(4-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 5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115469791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).