1-(2-Dimethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one

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Basic information

CAS: 86455-92-7
Standard SMILES: CN(C)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIKey: DCJKONNQRWODKV-UHFFFAOYSA-N
Molecular formula: C18H20N2O2S
Average molar mass: 328.4 g/mol
Monoisotopic mass: 328.12454906

Names & identifiers

Preferred name: 1-(2-Dimethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one
IUPAC: 1-[2-(dimethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one

Names & synonyms

86455-92-71-(2-dimethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-oneDTXSID10318729RefChem:223418DTXCID00269852NSC334351CHEMBL279692SCHEMBL6558507DCJKONNQRWODKV-UHFFFAOYSA-NNSC-3343511-[[2-(dimethylamino) ethyl]amino]-4-(hydroxymethyl)thioxanthen-9-one1-[[2-(dimethylamino)ethyl]amino]-4-(hydroxymethyl)-thioxanthen-9-one

Show more names

1-[[2-(dimethylamino)ethyl]amino]-4-(hydroxymethyl)thioxanthen-9-one1-{[2-(Dimethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-4-(hydroxymethyl)-

Database identifiers

CAS: 86455-92-7
PubChem CID: 333458
DTXSID: DTXSID10318729
ChEMBL: CHEMBL279692

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 77.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 418

Related reactions

7 records

New reaction record

HRID 809559As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1377781As reactantuspto-grants-1997_09

HRID 1574450As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1769177As productuspto-grants-1995_01

HRID 1769178As reactantuspto-grants-1995_01

HRID 2226203As productuspto-grants-1994_09

HRID 2226204As reactantuspto-grants-1994_09

Compound notes

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