hycanthone N-methylcarbamate
Basic information
- CAS
97779-04-9- Standard SMILES
CCN(CC)CCNc1ccc(COC(=O)NC)c2sc3ccccc3c(=O)c12- InChIKey
ZNZOVMOZODGFTR-UHFFFAOYSA-N- Molecular formula
- C22H27N3O3S
- Average molar mass
- 413.5 g/mol
- Monoisotopic mass
- 413.17731291
Overview
structure given in first source
Names & identifiers
- Preferred name
- hycanthone N-methylcarbamate
- IUPAC
- [1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl N-methylcarbamate
- English name
- hycanthone N-methylcarbamate
- Molecular formula
- C22H27N3O3S
- Molecular weight
- 413.53
Names & synonyms
Hycanthone N-methylcarbamate97779-04-9DTXSID50243243RefChem:146970DTXCID50165734(1-{[2-(diethylamino)ethyl]amino}-9-oxo-9h-thioxanthen-4-yl)methyl methylcarbamateNSC3133859H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-((((methylamino)carbonyl)oxy)methyl)-9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-[[[(methylamino)carbonyl]oxy]methyl]-CHEMBL420975[1-(2-diethylaminoethylamino)-9-oxo-thioxanthen-4-yl]methyl N-methylcarbamateNSC-313385
Show more names
[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl N-methylcarbamate
Database identifiers
- CAS
97779-04-9- PubChem CID
- 126907
- DTXSID
DTXSID50243243- ChEMBL
CHEMBL420975
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 557
Physicochemical properties
- Boiling point
- 622.5 · 622.5±55.0 °C(Predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- pka
- 12.56 · 12.56±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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