3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione

C10H8Cl2N2S — CID 15124058

IUPAC3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H8Cl2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15)
InChIKeyWNDLIWAVKYVPBQ-UHFFFAOYSA-N
MW259.16 g/mol
LogP3.90
Rot. Bonds2

About 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione

3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione (PubChem CID 15124058) has the molecular formula C10H8Cl2N2S and a molecular weight of 259.16 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione
PubChem CID15124058
Molecular FormulaC10H8Cl2N2S
Molecular Weight259.16 g/mol
Exact Mass257.98
IUPAC Name3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H8Cl2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15)
InChIKeyWNDLIWAVKYVPBQ-UHFFFAOYSA-N
XLogP3.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 53.90
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-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione (CID 15124058) is 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is WNDLIWAVKYVPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15).
What are the key properties of 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione?
3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 259.16 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 15124058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).