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

C12H12Cl2N2S — CID 81339310

IUPAC3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c1-8-7-15-12(17)16(8)5-4-9-2-3-10(13)6-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyQWTVEZVFMVJHJC-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.40
Rot. Bonds3

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

3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 81339310) has the molecular formula C12H12Cl2N2S and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
PubChem CID81339310
Molecular FormulaC12H12Cl2N2S
Molecular Weight287.22 g/mol
Exact Mass286.01
IUPAC Name3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c1-8-7-15-12(17)16(8)5-4-9-2-3-10(13)6-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyQWTVEZVFMVJHJC-UHFFFAOYSA-N
XLogP4.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.40
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-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81334823
6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 46201828
3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione
CID 81338482
1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione
CID 162653606
3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338762
1-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzimidazol-5-amine
CID 62507980
4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5295802
3-(2,4-dichlorophenyl)-N,N-dimethylpropan-1-amine
CID 69275794
3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 5299085
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
bis(2-(2,4-dichlorophenyl)ethanamine);hydrochloride
CID 175176503
1,4-dichloro-2-[2-(2,4-dichlorophenyl)ethyl]benzene
CID 173469759

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione (CID 81339310) is 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is QWTVEZVFMVJHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2S/c1-8-7-15-12(17)16(8)5-4-9-2-3-10(13)6-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,17).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 287.22 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81339310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).