5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione

C14H11Cl2N3S — CID 134835341

IUPAC5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione
SMILESCn1c(=S)n(-c2ccccc2)c2nc(C(Cl)Cl)ccc21
InChIInChI=1S/C14H11Cl2N3S/c1-18-11-8-7-10(12(15)16)17-13(11)19(14(18)20)9-5-3-2-4-6-9/h2-8,12H,1H3
InChIKeyCITUWPXAGLPJBH-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.57
Rot. Bonds2

About 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione

5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione (PubChem CID 134835341) has the molecular formula C14H11Cl2N3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione
PubChem CID134835341
Molecular FormulaC14H11Cl2N3S
Molecular Weight324.24 g/mol
Exact Mass323.01
IUPAC Name5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione
SMILESCn1c(=S)n(-c2ccccc2)c2nc(C(Cl)Cl)ccc21
InChIInChI=1S/C14H11Cl2N3S/c1-18-11-8-7-10(12(15)16)17-13(11)19(14(18)20)9-5-3-2-4-6-9/h2-8,12H,1H3
InChIKeyCITUWPXAGLPJBH-UHFFFAOYSA-N
XLogP4.57
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione (CID 134835341) is 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione is Cn1c(=S)n(-c2ccccc2)c2nc(C(Cl)Cl)ccc21.
What is the InChIKey of 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione?
The InChIKey is CITUWPXAGLPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3S/c1-18-11-8-7-10(12(15)16)17-13(11)19(14(18)20)9-5-3-2-4-6-9/h2-8,12H,1H3.
What are the key properties of 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione?
5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione has a molecular weight of 324.24 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-1-methyl-3-phenylimidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 134835341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).