1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride

C20H25ClN2OS — CID 11054

IUPAC1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H
InChIKeyLAOOXBLMIJHMFO-UHFFFAOYSA-N
MW376.95 g/mol
LogP4.90
Rot. Bonds6

About 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride

1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride (PubChem CID 11054) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride
PubChem CID11054
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H
InChIKeyLAOOXBLMIJHMFO-UHFFFAOYSA-N
XLogP4.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride 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 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride (CID 11054) is 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride is CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The InChIKey is LAOOXBLMIJHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H.
What are the key properties of 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride is sourced from PubChem (CID 11054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).