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

C20H24N2O2S — CID 3634

💊View drug profile → hycanthone
IUPAC1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one
SMILESCCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
InChIKeyMFZWMTSUNYWVBU-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.66
Rot. Bonds7

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

1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one (PubChem CID 3634) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one
PubChem CID3634
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one
SMILESCCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
InChIKeyMFZWMTSUNYWVBU-UHFFFAOYSA-N
XLogP3.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Lucanthone
CID 10180
9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-, methanesulfonate (1:1)
CID 285666
Lucanthone Hydrochloride
CID 11054
9H-Thioxanthen-9-one, 1-((2-(dimethylamino)ethyl)amino)-7-hydroxy-4-(hydroxymethyl)-
CID 333459
9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-, monomethanesulfonate (salt)
CID 31764
Becanthone
CID 21793
9H-Thioxanthen-9-one, 4-(hydroxymethyl)-1-[[2-(1-piperidinyl)ethyl]amino]-
CID 72827
9H-Thioxanthen-9-one, 1-[2-(dimethylamino)ethylamino]-7-hydroxy-
CID 341818
1-[2-(Dimethylamino)ethylamino]-7-hydroxy-4-methyl-9-thioxanthenone
CID 432873
9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-7-hydroxy-4-methyl-, monohydriodide
CID 432905
Anticancer agent 3
CID 9998338
1-[[2-(Diethylamino)ethyl]amino]-4-[(methylamino)methyl]thioxanthen-9-one
CID 10785350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one (CID 3634) is 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one is CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one?
The InChIKey is MFZWMTSUNYWVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one?
1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one has a molecular weight of 356.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one is sourced from PubChem (CID 3634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).