2-(4-chlorophenyl)-1-methylimidazole-4-thiol

C10H9ClN2S — CID 10236124

IUPAC2-(4-chlorophenyl)-1-methylimidazole-4-thiol
SMILESCn1cc(S)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN2S/c1-13-6-9(14)12-10(13)7-2-4-8(11)5-3-7/h2-6,14H,1H3
InChIKeyDTUKGTOVKKTHMV-UHFFFAOYSA-N
MW224.72 g/mol
LogP3.03
Rot. Bonds1

About 2-(4-chlorophenyl)-1-methylimidazole-4-thiol

2-(4-chlorophenyl)-1-methylimidazole-4-thiol (PubChem CID 10236124) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-methylimidazole-4-thiol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-methylimidazole-4-thiol
PubChem CID10236124
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name2-(4-chlorophenyl)-1-methylimidazole-4-thiol
SMILESCn1cc(S)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN2S/c1-13-6-9(14)12-10(13)7-2-4-8(11)5-3-7/h2-6,14H,1H3
InChIKeyDTUKGTOVKKTHMV-UHFFFAOYSA-N
XLogP3.03
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-1-methylimidazole-4-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-methylimidazole-4-thiol?
The IUPAC name of 2-(4-chlorophenyl)-1-methylimidazole-4-thiol (CID 10236124) is 2-(4-chlorophenyl)-1-methylimidazole-4-thiol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-methylimidazole-4-thiol?
The canonical SMILES for 2-(4-chlorophenyl)-1-methylimidazole-4-thiol is Cn1cc(S)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-methylimidazole-4-thiol?
The InChIKey is DTUKGTOVKKTHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S/c1-13-6-9(14)12-10(13)7-2-4-8(11)5-3-7/h2-6,14H,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-methylimidazole-4-thiol?
2-(4-chlorophenyl)-1-methylimidazole-4-thiol has a molecular weight of 224.72 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-methylimidazole-4-thiol is sourced from PubChem (CID 10236124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).