1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one

C20H24N2O2S — CID 22915306

IUPAC1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
SMILESCCN(CC)CCNc1cccc2sc3ccc(OC)cc3c(=O)c12
InChIInChI=1S/C20H24N2O2S/c1-4-22(5-2)12-11-21-16-7-6-8-18-19(16)20(23)15-13-14(24-3)9-10-17(15)25-18/h6-10,13,21H,4-5,11-12H2,1-3H3
InChIKeyUUTOWSFVUWWCPG-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.18
Rot. Bonds7

About 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one

1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one (PubChem CID 22915306) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
PubChem CID22915306
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
SMILESCCN(CC)CCNc1cccc2sc3ccc(OC)cc3c(=O)c12
InChIInChI=1S/C20H24N2O2S/c1-4-22(5-2)12-11-21-16-7-6-8-18-19(16)20(23)15-13-14(24-3)9-10-17(15)25-18/h6-10,13,21H,4-5,11-12H2,1-3H3
InChIKeyUUTOWSFVUWWCPG-UHFFFAOYSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one (CID 22915306) is 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one is CCN(CC)CCNc1cccc2sc3ccc(OC)cc3c(=O)c12.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one?
The InChIKey is UUTOWSFVUWWCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-4-22(5-2)12-11-21-16-7-6-8-18-19(16)20(23)15-13-14(24-3)9-10-17(15)25-18/h6-10,13,21H,4-5,11-12H2,1-3H3.
What are the key properties of 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one?
1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one has a molecular weight of 356.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one is sourced from PubChem (CID 22915306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).