4-[4-(butylamino)butoxy]thioxanthen-9-one

C21H25NO2S — CID 558830

IUPAC4-[4-(butylamino)butoxy]thioxanthen-9-one
SMILESCCCCNCCCCOc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C21H25NO2S/c1-2-3-13-22-14-6-7-15-24-18-11-8-10-17-20(23)16-9-4-5-12-19(16)25-21(17)18/h4-5,8-12,22H,2-3,6-7,13-15H2,1H3
InChIKeyVHAZKERXWDZQPU-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.96
Rot. Bonds9

About 4-[4-(butylamino)butoxy]thioxanthen-9-one

4-[4-(butylamino)butoxy]thioxanthen-9-one (PubChem CID 558830) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 4-[4-(butylamino)butoxy]thioxanthen-9-one.

Molecular Properties

Compound Name4-[4-(butylamino)butoxy]thioxanthen-9-one
PubChem CID558830
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name4-[4-(butylamino)butoxy]thioxanthen-9-one
SMILESCCCCNCCCCOc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C21H25NO2S/c1-2-3-13-22-14-6-7-15-24-18-11-8-10-17-20(23)16-9-4-5-12-19(16)25-21(17)18/h4-5,8-12,22H,2-3,6-7,13-15H2,1H3
InChIKeyVHAZKERXWDZQPU-UHFFFAOYSA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(butylamino)butoxy]thioxanthen-9-one 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 4-[4-(butylamino)butoxy]thioxanthen-9-one?
The IUPAC name of 4-[4-(butylamino)butoxy]thioxanthen-9-one (CID 558830) is 4-[4-(butylamino)butoxy]thioxanthen-9-one.
What is the SMILES notation for 4-[4-(butylamino)butoxy]thioxanthen-9-one?
The canonical SMILES for 4-[4-(butylamino)butoxy]thioxanthen-9-one is CCCCNCCCCOc1cccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-[4-(butylamino)butoxy]thioxanthen-9-one?
The InChIKey is VHAZKERXWDZQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-2-3-13-22-14-6-7-15-24-18-11-8-10-17-20(23)16-9-4-5-12-19(16)25-21(17)18/h4-5,8-12,22H,2-3,6-7,13-15H2,1H3.
What are the key properties of 4-[4-(butylamino)butoxy]thioxanthen-9-one?
4-[4-(butylamino)butoxy]thioxanthen-9-one has a molecular weight of 355.50 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(butylamino)butoxy]thioxanthen-9-one is sourced from PubChem (CID 558830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).