chempirical

Thionine

C12H10ClN3SCAS 581-64-6263.74 g/mol

Open in Covalent MOL file
H2NNNH2S+Cl−
Primary amine

Properties

Molecular formula
C12H10ClN3S
Molar mass
263.74 g/mol
Exact mass
263.0284 Da
logP
-0.10Crippen estimate
Polar surface area
64.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
0

Identifiers

CAS number
581-64-6
SMILES
Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChIKey
ANRHNWWPFJCPAZ-UHFFFAOYSA-M
InChI
InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • Phenothiazin-5-ium, 3,7-diamino-, chloride (1:1)
  • Phenothiazin-5-ium, 3,7-diamino-, chloride
  • 3,7-Diaminophenazathionium chloride
  • C.I. 52000
  • Lauth's violet
  • Thionin
  • Cyanine
  • Katalysin
  • Thionin chloride
  • Thionin (dye)
  • Thionine chloride
  • 3,7-Diamino-5λ4-phenothiazin-5-ylium chloride
  • 3,7-Diaminophenothiazin-5-iumchloride

Work with Thionine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Azure A531-53-371 % similar Azure C531-57-771 % similar Thionine acetate78338-22-459 % similar Methylene blue61-73-451 % similar Methylene blue trihydrate7220-79-347 % similar Toluidine blue92-31-944 % similar 3,6-Diamino-10-methylacridinium chloride-3,6-acridinediamine mixt.8048-52-041 % similar Proflavine monohydrochloride952-23-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook