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

C21H27N3OS — CID 10785350

IUPAC1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one
SMILESCCN(CC)CCNc1ccc(CNC)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H27N3OS/c1-4-24(5-2)13-12-23-17-11-10-15(14-22-3)21-19(17)20(25)16-8-6-7-9-18(16)26-21/h6-11,22-23H,4-5,12-14H2,1-3H3
InChIKeyWMTNMICVHUBQRW-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.89
Rot. Bonds8

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

1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one (PubChem CID 10785350) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one
PubChem CID10785350
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one
SMILESCCN(CC)CCNc1ccc(CNC)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H27N3OS/c1-4-24(5-2)13-12-23-17-11-10-15(14-22-3)21-19(17)20(25)16-8-6-7-9-18(16)26-21/h6-11,22-23H,4-5,12-14H2,1-3H3
InChIKeyWMTNMICVHUBQRW-UHFFFAOYSA-N
XLogP3.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one (CID 10785350) is 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one is CCN(CC)CCNc1ccc(CNC)c2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one?
The InChIKey is WMTNMICVHUBQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-4-24(5-2)13-12-23-17-11-10-15(14-22-3)21-19(17)20(25)16-8-6-7-9-18(16)26-21/h6-11,22-23H,4-5,12-14H2,1-3H3.
What are the key properties of 1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one?
1-[2-(diethylamino)ethylamino]-4-(methylaminomethyl)thioxanthen-9-one has a molecular weight of 369.53 g/mol, XLogP of 3.89, 8 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-(methylaminomethyl)thioxanthen-9-one is sourced from PubChem (CID 10785350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).