3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione

C14H11Cl2N3S — CID 79289627

IUPAC3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1ccc(Cl)cc1Cl)n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C14H11Cl2N3S/c1-8(10-5-4-9(15)7-11(10)16)19-13-12(18-14(19)20)3-2-6-17-13/h2-8H,1H3,(H,18,20)
InChIKeySQYYLFWCBQKIIK-UHFFFAOYSA-N
MW324.24 g/mol
LogP5.01
Rot. Bonds2

About 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione

3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289627) has the molecular formula C14H11Cl2N3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289627
Molecular FormulaC14H11Cl2N3S
Molecular Weight324.24 g/mol
Exact Mass323.01
IUPAC Name3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1ccc(Cl)cc1Cl)n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C14H11Cl2N3S/c1-8(10-5-4-9(15)7-11(10)16)19-13-12(18-14(19)20)3-2-6-17-13/h2-8H,1H3,(H,18,20)
InChIKeySQYYLFWCBQKIIK-UHFFFAOYSA-N
XLogP5.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.24
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295274
3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289312
3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289141
3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290115
3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 43659967
3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 63545641
3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289721
5-chloro-3-[1-(2-chlorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469979
3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338762
3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289727
3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63545663
6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 43659566

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289627) is 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is CC(c1ccc(Cl)cc1Cl)n1c(=S)[nH]c2cccnc21.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is SQYYLFWCBQKIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3S/c1-8(10-5-4-9(15)7-11(10)16)19-13-12(18-14(19)20)3-2-6-17-13/h2-8H,1H3,(H,18,20).
What are the key properties of 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 324.24 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).