3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione

C15H11Cl2FN2S — CID 63545641

IUPAC3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccc(Cl)cc1Cl)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C15H11Cl2FN2S/c1-8(11-4-2-9(16)6-12(11)17)20-14-7-10(18)3-5-13(14)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyRKRQCSZSCQHLKO-UHFFFAOYSA-N
MW341.24 g/mol
LogP5.75
Rot. Bonds2

About 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione

3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 63545641) has the molecular formula C15H11Cl2FN2S and a molecular weight of 341.24 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID63545641
Molecular FormulaC15H11Cl2FN2S
Molecular Weight341.24 g/mol
Exact Mass340.00
IUPAC Name3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccc(Cl)cc1Cl)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C15H11Cl2FN2S/c1-8(11-4-2-9(16)6-12(11)17)20-14-7-10(18)3-5-13(14)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyRKRQCSZSCQHLKO-UHFFFAOYSA-N
XLogP5.75
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.24
LogP ≤ 55.75
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

5-chloro-3-[1-(2-chlorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469979
3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 43659967
1-[1-(2,4-dichlorophenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295274
3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102124
3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289627
3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63545663
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 62378549
3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338762
3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione
CID 62376487
3-[1-(3-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102318
5-fluoro-3-(1-pyrazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62376659
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione (CID 63545641) is 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione is CC(c1ccc(Cl)cc1Cl)n1c(=S)[nH]c2ccc(F)cc21.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is RKRQCSZSCQHLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2S/c1-8(11-4-2-9(16)6-12(11)17)20-14-7-10(18)3-5-13(14)19-15(20)21/h2-8H,1H3,(H,19,21).
What are the key properties of 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 341.24 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).