O-(2-methoxyphenyl) acridine-9-carbothioate

C21H15NO2S — CID 54375962

IUPACO-(2-methoxyphenyl) acridine-9-carbothioate
SMILESCOc1ccccc1OC(=S)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H15NO2S/c1-23-18-12-6-7-13-19(18)24-21(25)20-14-8-2-4-10-16(14)22-17-11-5-3-9-15(17)20/h2-13H,1H3
InChIKeyUWMQHHBHUJDLFE-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.15
Rot. Bonds3

About O-(2-methoxyphenyl) acridine-9-carbothioate

O-(2-methoxyphenyl) acridine-9-carbothioate (PubChem CID 54375962) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is O-(2-methoxyphenyl) acridine-9-carbothioate.

Molecular Properties

Compound NameO-(2-methoxyphenyl) acridine-9-carbothioate
PubChem CID54375962
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC NameO-(2-methoxyphenyl) acridine-9-carbothioate
SMILESCOc1ccccc1OC(=S)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H15NO2S/c1-23-18-12-6-7-13-19(18)24-21(25)20-14-8-2-4-10-16(14)22-17-11-5-3-9-15(17)20/h2-13H,1H3
InChIKeyUWMQHHBHUJDLFE-UHFFFAOYSA-N
XLogP5.15
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-methoxyphenyl) acridine-9-carbothioate?
The IUPAC name of O-(2-methoxyphenyl) acridine-9-carbothioate (CID 54375962) is O-(2-methoxyphenyl) acridine-9-carbothioate.
What is the SMILES notation for O-(2-methoxyphenyl) acridine-9-carbothioate?
The canonical SMILES for O-(2-methoxyphenyl) acridine-9-carbothioate is COc1ccccc1OC(=S)c1c2ccccc2nc2ccccc12.
What is the InChIKey of O-(2-methoxyphenyl) acridine-9-carbothioate?
The InChIKey is UWMQHHBHUJDLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c1-23-18-12-6-7-13-19(18)24-21(25)20-14-8-2-4-10-16(14)22-17-11-5-3-9-15(17)20/h2-13H,1H3.
What are the key properties of O-(2-methoxyphenyl) acridine-9-carbothioate?
O-(2-methoxyphenyl) acridine-9-carbothioate has a molecular weight of 345.42 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methoxyphenyl) acridine-9-carbothioate is sourced from PubChem (CID 54375962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).