Thiamin propyl disulfide
Basic information
- CAS
59-58-5- Standard SMILES
CCCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N- InChIKey
UDCIYVVYDCXLSX-SDNWHVSQSA-N- Molecular formula
- C15H24N4O2S2
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.13406837
Overview
N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-n-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]formamide is an organic molecular entity.
Names & identifiers
- Preferred name
- Thiamin propyl disulfide
- IUPAC
- N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide
- English name
- Prosultiamine
- Molecular formula
- C15H24N4O2S2
- Molecular weight
- 356.51
Names & synonyms
DithiopropylthiamineProsulthiamineArinamineNervilonNeurvitaTiotiaminaAlitonTipidiTiovit-B1Thiamin propyl disulfideN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamideFormamide, n-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-n-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]-
Show more names
alinaminnevritonNSC23893AlinamineNSC 23893
N-((4-Amino-2-methylpyrimidin-5-yl)methyl)-N-(5-hydroxy-3-(propyldisulfaneyl)pent-2-en-2-yl)formamideN-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]formamideC15H24N4O2S2CAS-59-58-5Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]-N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl)formamideTiovit-B(sub 1)Nuvelbi V.C.A.
Database identifiers
- CAS
59-58-5- PubChem CID
- 5355019
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 396
Physicochemical properties
- Melting point
- 128.5 °C · 128.5°C (rough estimate)
- Boiling point
- 593.7 · 593.7±50.0 °C(Predicted)
- Density
- 1.2212 · 1.2212 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- pka
- 14.43 · 14.43±0.10(Predicted)
- FDA UNII
- 32 MM3XE3 · UI32MM3XE3
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 20/21/22-36/37/38
- safety_code
- 26-36/37/39
Chemistry & industry
Applications
UsesProsultiamine is an allithiamine homolog. Prosultiamine can disrupt intracellular redox reactions, inducing caspase-dependent apoptosis in HTLV-1 infected cells. Prosultiamine can be used in studies involving lower urinary tract dysfunction associated with human T-lymphotropic virus type 1-related myelopathy/tropical spastic paraparesis[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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