023P265

Synopsis, Chemistry

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Also known as: 59-58-5, Thiamine propyl disulfide, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(z)-5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide, Jubedel, Taketron, Thiobeta

Molecular Formula

C₁₅H₂₄N₄O₂S₂

Molecular Weight

356.5 g/mol

InChI Key

UDCIYVVYDCXLSX-KAMYIIQDSA-N

1 2D Structure

023P265

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide

2.1.2 InChI

InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11-

2.1.3 InChI Key

UDCIYVVYDCXLSX-KAMYIIQDSA-N

2.1.4 Canonical SMILES

CCCSSC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO

2.1.5 Isomeric SMILES

CCCSS/C(=C(/C)\N(CC1=CN=C(N=C1N)C)C=O)/CCO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Alinamin

2. Prosultiamine Hydrochloride

3. Thiamine Propyl Disulfide

4. Thiamine Propyldisulfide

5. Thiamine Propyldisulphide

6. Thiaminepropyldisulfide

2.2.2 Depositor-Supplied Synonyms

1. 59-58-5

2. Thiamine Propyl Disulfide

3. N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(z)-5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide

4. Jubedel

5. Taketron

6. Thiobeta

7. Binova

8. Thiamine Propyldisulfide

9. Thiamine Propyl Disulphide

10. Prosultiamin

11. Ncgc00167447-01

12. Alinamin (tn)

13. Prosultiamine (jan/inn)

14. Chembl1442890

15. Schembl19533173

16. Zinc1608677

17. Mfcd00023265

18. Akos037643219

19. As-11046

20. D03286

21. 023p265

22. [[(2-methyl-4-aminopyrimidine-5-yl)methyl][(z)-1-methyl-2-(propyldithio)-4-hydroxy-1-butenyl]amino]formaldehyde

23. N-[(4-amino-2-methyl-5-pyrimidyl)-methyl]-n-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]formamide

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₄N₄O₂S₂
Molecular Weight	356.5 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	356.13406837 g/mol
Monoisotopic Mass	356.13406837 g/mol
Topological Polar Surface Area	143 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1