1-((2-(Diethylamino)ethyl)amino)-4-nitro-9H-thioxanthen-9-one

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Basic information

CAS: 80568-01-0
Standard SMILES: CCN(CC)CCNc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12
InChIKey: YGJLVGQKEYEPAW-UHFFFAOYSA-N
Molecular formula: C19H21N3O3S
Average molar mass: 371.5 g/mol
Monoisotopic mass: 371.13036271

Names & identifiers

Preferred name: 1-((2-(Diethylamino)ethyl)amino)-4-nitro-9H-thioxanthen-9-one
IUPAC: 1-[2-(diethylamino)ethylamino]-4-nitrothioxanthen-9-one

Names & synonyms

80568-01-01-((2-(Diethylamino)ethyl)amino)-4-nitro-9H-thioxanthen-9-oneNSC313388F36354IZ9QNSC 313388UNII-F36354IZ9QNSC-3133881-{[2-(Diethylamino)ethyl]amino}-4-nitro-9H-thioxanthen-9-oneNSC-381119H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-nitro-9H-THIOXANTHEN-9-ONE, 1-((2-(DIETHYLAMINO)ETHYL)AMINO)-4-NITRO-1-[2-(diethylamino)ethylamino]-4-nitrothioxanthen-9-one

Show more names

CHEMBL322543DTXSID002304011-(2-diethylaminoethylamino)-4-nitro-thioxanthen-9-one

Database identifiers

CAS: 80568-01-0
PubChem CID: 329600
DTXSID: DTXSID00230401
ChEMBL: CHEMBL322543
UNII: F36354IZ9Q

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 103 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 509

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Compound notes

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