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Screening compounds

Bentiamine

Also known as Dibenzoyl thiamine, Bentiamina, Bentiaminum

CAS 299-88-7Formula C26H26N4O4SMolar mass 490.59 g/molEC 206-084-7
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Bentiamine chemical structure, C26H26N4O4S, CAS 299-88-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
299-88-7
Formula
C26H26N4O4S
Molar mass
490.59 g/mol
EC number
206-084-7
HS code
293359
Category
Screening compounds

What is Bentiamine?

Plain description, key identifiers and synonyms

Dibenzoyl Thiamine is a benzoate ester.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate
CAS number
299-88-7 CAS number cross-checkedOther or deprecated CAS: 2882830-86-4
EC number
206-084-7
Molecular formula
C26H26N4O4S
UNII
8PUY50JWLU
InChIKey
AZJUFRDUYTYIHV-NKFKGCMQSA-N
InChI
InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-
Canonical SMILES
CC(=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
Isomeric SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C2=CC=CC=C2)\SC(=O)C3=CC=CC=C3)/C

Synonyms

  • Dibenzoyl thiamine
  • Bentiamina
  • Bentiaminum
  • Thiamine, O,S-dibenzoyl-
  • Benzenecarbothioic acid, S-(2-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)-1-propenyl) ester
  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propenyl] ester
  • Dibenzoylthiamine
  • O,S-Dibenzoylthiamine
  • O,S-Bis(benzoyl)thiamine disulfide
  • 4-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-3-(benzoylthio)pent-3-en-1-yl benzoate
  • [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate
  • Bentiamine (INN)
  • N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide O,S-dibenzoate
  • Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate (ester)
  • Thiamine, O,S-dibenzoyl-,
  • Bentiamin
  • Bentiamine?
  • Benzoic acid, th
  • Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate (ester)
  • N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide O,S-dibenzoate
  • 4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-(benzoylsulfanyl)pent-3-en-1-yl benzoate
  • (3Z)-4-{N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-(benzoylsulfanyl)pent-3-en-1-yl benzoate
  • (Z)-4-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-3-(benzoylthio)pent-3-en-1-yl benzoate
  • [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-benzoylsulfanyl-pent-3-enyl] benzoate
  • [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-ormylamino]-3-benzoylsulanylpent-3-enyl] benzoate
Show all 29 synonyms
  • 4-[[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino]-3-(benzoylsulfanyl)-3-pentenyl benzoate #
  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl] ester
  • Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate
  • S-[(1Z)-2-[[(4-Amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl] benzenecarbothioate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
490.59 g/molcalc.
Exact mass
490.1675 Dacalc.
LogP (octanol/water)
4.38calc.
Topological polar surface area
115.5 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
10calc.
Heavy atoms
35calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.19calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(OCCC(=CNCc1cncnc1)SC(=O)c1ccccc1)c1ccccc1

O=C(OCCC(=CNCc1cncnc1)SC(=O)c1ccccc1)c1ccccc1

3 rings, 30 atoms.

3 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Bentiamine suppliers

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Bentiamine price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Bentiamine is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Bentiamine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Bentiamine, based on the data on this page

What is Bentiamine?

Dibenzoyl Thiamine is a benzoate ester.

What is the CAS number of Bentiamine?

The CAS registry number of Bentiamine is 299-88-7. Other or deprecated CAS numbers: 2882830-86-4.

What is the molecular formula and weight of Bentiamine?

The molecular formula of Bentiamine is C26H26N4O4S and its molar mass is 490.59 g/mol.

What is Bentiamine used for?

Known uses and roles of Bentiamine include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Bentiamine hazardous?

No GHS hazard classification for Bentiamine is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Bentiamine?

Bentiamine is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Bentiamine?

Post a free request on CompoundList and suppliers of Bentiamine will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Bentiamine?

Suppliers quote Bentiamine on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Bentiamine

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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