1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione

C14H12ClN3O2S — CID 79272608

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCOc1cc(OC)c(-n2c(=S)[nH]c3cnccc32)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-19-12-6-13(20-2)11(5-8(12)15)18-10-3-4-16-7-9(10)17-14(18)21/h3-7H,1-2H3,(H,17,21)
InChIKeyZVRIFAMLOPHUQI-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.75
Rot. Bonds3

About 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione

1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 79272608) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID79272608
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCOc1cc(OC)c(-n2c(=S)[nH]c3cnccc32)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-19-12-6-13(20-2)11(5-8(12)15)18-10-3-4-16-7-9(10)17-14(18)21/h3-7H,1-2H3,(H,17,21)
InChIKeyZVRIFAMLOPHUQI-UHFFFAOYSA-N
XLogP3.75
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione (CID 79272608) is 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione is COc1cc(OC)c(-n2c(=S)[nH]c3cnccc32)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is ZVRIFAMLOPHUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-19-12-6-13(20-2)11(5-8(12)15)18-10-3-4-16-7-9(10)17-14(18)21/h3-7H,1-2H3,(H,17,21).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione?
1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 321.79 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 79272608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).