chempirical

Thiamine disulfide

C24H34N8O4S2CAS 67-16-3562.71 g/mol

Open in Covalent MOL file
OHSSOHNONHNHNNONHNNH
AlcoholAlkeneAmideDisulfide

Properties

Molecular formula
C24H34N8O4S2
Molar mass
562.71 g/mol
Exact mass
562.2144 Da
Melting point
177 °C
logP
1.93Crippen estimate
Polar surface area
186.1 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
15

Identifiers

CAS number
67-16-3
SMILES
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N)N(C=O)Cc1cnc(C)[nH]c1=N
InChIKey
GFEGEDUIIYDMOX-UHFFFAOYSA-N
InChI
InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)

Weigh it out

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

Names and synonyms

21 names · show all
  • Formamide, N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-
  • Formamide, N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-
  • N,N′-[Dithiobis[2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide]
  • Aneurine disulfide
  • N,N′-[Dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide
  • SSB1
  • TDS
  • Vitamin B1 disulfide
  • Algoneurina
  • Feidmin 5
  • Alitia S
  • Neolamin
  • Apren S
  • Thiamidin F
  • Daiomin
  • Daisazin
  • Thiamin disulfide
  • TDS (neurotrope)
  • Aneurin disulfide
  • Aktivin
  • Lowei

Work with Thiamine disulfide

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

Prosultiamine59-58-583 % similar Fursultiamine804-30-874 % similar Sulbutiamine3286-46-268 % similar Benfotiamine22457-89-255 % similar Toxopyrimidine73-67-644 % similar 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium70-16-639 % similar 4-Amino-2-methyl-5-pyrimidinemethanamine95-02-339 % similar Vitamin B159-43-838 % similar

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

Elsewhere

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