9H-Thioxanthen-9-one, 1-[[2-[(2-hydroxyethyl)amino]ethyl]amino]-4-nitro-
Basic information
- CAS
80568-05-4- Standard SMILES
O=c1c2ccccc2sc2c([N+](=O)[O-])ccc(NCCNCCO)c12- InChIKey
FDVNAMGAICQFIR-UHFFFAOYSA-N- Molecular formula
- C17H17N3O4S
- Average molar mass
- 359.4 g/mol
- Monoisotopic mass
- 359.09397721
Names & identifiers
- Preferred name
- 9H-Thioxanthen-9-one, 1-[[2-[(2-hydroxyethyl)amino]ethyl]amino]-4-nitro-
- IUPAC
- 1-[2-(2-hydroxyethylamino)ethylamino]-4-nitrothioxanthen-9-one
Names & synonyms
NSC32025180568-05-41-({2-[(2-Hydroxyethyl)amino]ethyl}amino)-4-nitro-9H-thioxanthen-9-oneCHEMBL113570DTXSID103177729H-Thioxanthen-9-one, 1-[[2-[(2-hydroxyethyl)amino]ethyl]amino]-4-nitro-NSC-3202511-[2-(2-hydroxyethylamino)ethylamino]-4-nitro-thioxanthen-9-one
Database identifiers
- CAS
80568-05-4- PubChem CID
- 330845
- DTXSID
DTXSID10317772- ChEMBL
CHEMBL113570
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 487
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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