9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-4-nitro-

HCID 329601

Notes Reactions

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Basic information

CAS: 80568-03-2
Standard SMILES: CN(C)CCNc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12
InChIKey: PEWQOANBYFRFKW-UHFFFAOYSA-N
Molecular formula: C17H17N3O3S
Average molar mass: 343.4 g/mol
Monoisotopic mass: 343.09906259

Names & identifiers

Preferred name: 9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-4-nitro-
IUPAC: 1-[2-(dimethylamino)ethylamino]-4-nitrothioxanthen-9-one
English name: 9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-4-nitro-
Molecular formula: C17H17N3O3S
Molecular weight: 343.4

Names & synonyms

80568-03-29H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-4-nitro-NSC460851-((2-(Dimethylamino)ethyl)amino)-4-nitro-9H-thioxanthen-9-one1-{[2-(DIMETHYLAMINO)ETHYL]AMINO}-4-NITRO-9H-THIOXANTHEN-9-ONE1-[[2-(dimethylamino)ethyl]amino]-4-nitro-9H-thioxanthen-9-one1-[2-(dimethylamino)ethylamino]-4-nitrothioxanthen-9-oneCHEMBL432639SCHEMBL10902211DTXSID40317240PEWQOANBYFRFKW-UHFFFAOYSA-NNSC313389

Show more names

NSC-313389NCI60_0040891-(2-dimethylaminoethylamino)-4-nitro-thioxanthen-9-one

Database identifiers

CAS: 80568-03-2
PubChem CID: 329601
DTXSID: DTXSID40317240
ChEMBL: CHEMBL432639

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 103 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 24
Formal charge: 0
Complexity: 482

Chemistry & industry

Suppliers1 total

HONEST JOY HOLDINGS LIMITED[email protected]

Related reactions

2 records

New reaction record

HRID 1380614As productuspto-grants-1986_04

HRID 1571544As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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