3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione

C10H9ClN2S — CID 15124062

IUPAC3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN2S/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
InChIKeyVCGVPCBVKFXEQA-UHFFFAOYSA-N
MW224.72 g/mol
LogP3.25
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione

3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione (PubChem CID 15124062) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione
PubChem CID15124062
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN2S/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
InChIKeyVCGVPCBVKFXEQA-UHFFFAOYSA-N
XLogP3.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 53.25
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-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione (CID 15124062) is 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is VCGVPCBVKFXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14).
What are the key properties of 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione?
3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 224.72 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 15124062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).