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

C20H24N2OS — CID 10180

💊View drug profile → lucanthone
IUPAC1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one
SMILESCCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C20H24N2OS/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
InChIKeyFBQPGGIHOFZRGH-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.48
Rot. Bonds6

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

1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one (PubChem CID 10180) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one
PubChem CID10180
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one
SMILESCCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C20H24N2OS/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
InChIKeyFBQPGGIHOFZRGH-UHFFFAOYSA-N
XLogP4.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hycanthone
CID 3634
Lucanthone Hydrochloride
CID 11054
Win 33377
CID 3035776
Becanthone
CID 21793
1-((2-(Diethylamino)ethyl)amino)-9H-thioxanthen-9-one
CID 72735
Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester
CID 9866430
Anticancer agent 3
CID 9998338
1-[[2-(Diethylamino)ethyl]amino]-4-[(methylamino)methyl]thioxanthen-9-one
CID 10785350
3-[(4-fluorophenyl)sulfonyl]-6-methylquinolin-4(1H)-one
CID 20868632
Desethylhycanthone
CID 72713
Thioxanthen-9-one, 1-((2-(ethyl(2-hydroxyethyl)amino)ethyl)amino)-4-methyl-, hydrochloride
CID 3063063
Becanthone Hydrochloride
CID 20055418

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one (CID 10180) is 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one is CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one?
The InChIKey is FBQPGGIHOFZRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/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.
What are the key properties of 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one?
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one has a molecular weight of 340.49 g/mol, XLogP of 4.48, 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 is sourced from PubChem (CID 10180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).