3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione

C12H12Cl2N2S — CID 81338762

IUPAC3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c1-7-6-15-12(17)16(7)8(2)10-4-3-9(13)5-11(10)14/h3-6,8H,1-2H3,(H,15,17)
InChIKeyAGTXXGNOBVYQLF-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.77
Rot. Bonds2

About 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione

3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 81338762) has the molecular formula C12H12Cl2N2S and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
PubChem CID81338762
Molecular FormulaC12H12Cl2N2S
Molecular Weight287.22 g/mol
Exact Mass286.01
IUPAC Name3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c1-7-6-15-12(17)16(7)8(2)10-4-3-9(13)5-11(10)14/h3-6,8H,1-2H3,(H,15,17)
InChIKeyAGTXXGNOBVYQLF-UHFFFAOYSA-N
XLogP4.77
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione (CID 81338762) is 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is AGTXXGNOBVYQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2S/c1-7-6-15-12(17)16(7)8(2)10-4-3-9(13)5-11(10)14/h3-6,8H,1-2H3,(H,15,17).
What are the key properties of 3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 287.22 g/mol, XLogP of 4.77, 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]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81338762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).