chempirical

Sulbutiamine

C32H46N8O6S2CAS 3286-46-2702.89 g/mol

Open in Covalent MOL file
OOSSOONONHNHNNONHNNH
AlkeneAmideDisulfideEster

Properties

Molecular formula
C32H46N8O6S2
Molar mass
702.89 g/mol
Exact mass
702.2982 Da
Melting point
140.5–141.5 °C
logP
4.35Crippen estimate
Polar surface area
198.3 Ų
H-bond donors / acceptors
4 / 12
Rotatable bonds
19

Identifiers

CAS number
3286-46-2
SMILES
CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N)N(C=O)Cc1cnc(C)[nH]c1=N
InChIKey
CKHJPWQVLKHBIH-UHFFFAOYSA-N
InChI
InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)

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

Names and synonyms

10 names
  • Propanoic acid, 2-methyl-, 1,1′-[dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl]] ester
  • Isobutyric acid, diester with N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide]
  • Propanoic acid, 2-methyl-, dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl] ester
  • Formamide, N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-, diisobutyrate (ester)
  • O-Isobutyroylthiamine disulfide
  • O-Isobutyrylthiamine disulfide
  • Vitaberin
  • Bisibutiamine
  • Arcalion forte
  • Bisibuthiamine

Work with Sulbutiamine

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

Thiamine disulfide67-16-368 % similar Fursultiamine804-30-859 % similar Prosultiamine59-58-559 % similar Benfotiamine22457-89-255 % similar Toxopyrimidine73-67-633 % similar 4-Amino-2-methyl-5-pyrimidinemethanamine95-02-333 % similar Nimustine42471-28-331 % similar 1-(4-Amino-2-methylpyrimidin-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride55661-38-630 % similar

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

Elsewhere

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