3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione

C12H12Cl2N2O2S — CID 3273361

IUPAC3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione
SMILESCOCCOc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2O2S/c1-17-4-5-18-11-7-10(8(13)6-9(11)14)16-3-2-15-12(16)19/h2-3,6-7H,4-5H2,1H3,(H,15,19)
InChIKeyWICKWDRKKIHHDF-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.87
Rot. Bonds5

About 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione

3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione (PubChem CID 3273361) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione
PubChem CID3273361
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC Name3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione
SMILESCOCCOc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2O2S/c1-17-4-5-18-11-7-10(8(13)6-9(11)14)16-3-2-15-12(16)19/h2-3,6-7H,4-5H2,1H3,(H,15,19)
InChIKeyWICKWDRKKIHHDF-UHFFFAOYSA-N
XLogP3.87
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione (CID 3273361) is 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione is COCCOc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl.
What is the InChIKey of 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione?
The InChIKey is WICKWDRKKIHHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c1-17-4-5-18-11-7-10(8(13)6-9(11)14)16-3-2-15-12(16)19/h2-3,6-7H,4-5H2,1H3,(H,15,19).
What are the key properties of 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione?
3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione has a molecular weight of 319.21 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 3273361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).