Desethylhycanthone
Basic information
- CAS
13479-19-1- Standard SMILES
CCNCCNc1ccc(CO)c2sc3ccccc3c(=O)c12- InChIKey
LHFGEJHYNJLFOV-UHFFFAOYSA-N- Molecular formula
- C18H20N2O2S
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.12454906
Names & identifiers
- Preferred name
- Desethylhycanthone
- IUPAC
- 1-[2-(ethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one
- English name
- 1-[[2-(Ethylamino)ethyl]amino]-4-hydroxymethyl-9H-thioxanthen-9-one
- Molecular formula
- C18H20N2O2S
- Molecular weight
- 328.43
Names & synonyms
DesethylhycanthoneDeethyl hycanthone13479-19-1DeethylhycanthoneWIN 27,2621-[2-(ethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-oneWin 272621-[[2-(Ethylamino)ethyl]amino]-4-hydroxymethyl-9H-thioxanthen-9-oneNSC16637190K1875X3ENSC-1663711-{[2-(ETHYLAMINO)ETHYL]AMINO}-4-(HYDROXYMETHYL)-9H-THIOXANTHEN-9-ONE
Show more names
9H-Thioxanthen-9-one, 1-((2-(ethylamino)ethyl)amino)-4-(hydroxymethyl)-Thioxanthen-9-one, 1-((2-(ethylamino)ethyl)amino)-4-(hydroxymethyl)-Thioxanthen-9-one, 1-[[2-(ethylamino)ethyl]amino]-4-(hydroxymethyl)-9H-Thioxanthen-9-one, 1-[[2-(ethylamino)ethyl]amino]-4-(hydroxymethyl)-NSC 166371BRN 1661034Win-27262UNII-90K1875X3E
Database identifiers
- CAS
13479-19-1- PubChem CID
- 72713
- DTXSID
DTXSID30158947- UNII
- 90K1875X3E
- Nikkaji
- J59.680I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 406
Experimental & physicochemical properties
Collision Cross Section178.42 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- FDA UNII
- 90 K1875X3E · 90K1875X3E
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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