2-(benzylamino)thioxanthen-9-one

C20H15NOS — CID 10805457

IUPAC2-(benzylamino)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(NCc3ccccc3)cc12
InChIInChI=1S/C20H15NOS/c22-20-16-8-4-5-9-18(16)23-19-11-10-15(12-17(19)20)21-13-14-6-2-1-3-7-14/h1-12,21H,13H2
InChIKeyYVFFQFRUSGYPPU-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.03
Rot. Bonds3

About 2-(benzylamino)thioxanthen-9-one

2-(benzylamino)thioxanthen-9-one (PubChem CID 10805457) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(benzylamino)thioxanthen-9-one.

Molecular Properties

Compound Name2-(benzylamino)thioxanthen-9-one
PubChem CID10805457
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name2-(benzylamino)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(NCc3ccccc3)cc12
InChIInChI=1S/C20H15NOS/c22-20-16-8-4-5-9-18(16)23-19-11-10-15(12-17(19)20)21-13-14-6-2-1-3-7-14/h1-12,21H,13H2
InChIKeyYVFFQFRUSGYPPU-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(benzylamino)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 2-(benzylamino)thioxanthen-9-one?
The IUPAC name of 2-(benzylamino)thioxanthen-9-one (CID 10805457) is 2-(benzylamino)thioxanthen-9-one.
What is the SMILES notation for 2-(benzylamino)thioxanthen-9-one?
The canonical SMILES for 2-(benzylamino)thioxanthen-9-one is O=c1c2ccccc2sc2ccc(NCc3ccccc3)cc12.
What is the InChIKey of 2-(benzylamino)thioxanthen-9-one?
The InChIKey is YVFFQFRUSGYPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c22-20-16-8-4-5-9-18(16)23-19-11-10-15(12-17(19)20)21-13-14-6-2-1-3-7-14/h1-12,21H,13H2.
What are the key properties of 2-(benzylamino)thioxanthen-9-one?
2-(benzylamino)thioxanthen-9-one has a molecular weight of 317.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)thioxanthen-9-one is sourced from PubChem (CID 10805457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).