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Heterocyclic building blocks

Simazine-mercapturate

Also known as (R)-2-Acetamido-3-((4,6-bis(ethylamino)-1,3,5-triazin-2-yl)thio)propanoic acid

CAS 205764-69-8Formula C12H20N6O3SMolar mass 328.40 g/mol
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Simazine-mercapturate chemical structure, C12H20N6O3S, CAS 205764-69-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
205764-69-8
Formula
C12H20N6O3S
Molar mass
328.40 g/mol
HS code
293369
Category
Heterocyclic building blocks

What is Simazine-mercapturate?

Plain description, key identifiers and synonyms

Simazine-mercapturate is a chemical substance with the molecular formula C12H20N6O3S and a molar mass of 328.40 g/mol. Its CAS registry number is 205764-69-8. The IUPAC name is (2R)-2-acetamido-3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2R)-2-acetamido-3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
CAS number
205764-69-8
Molecular formula
C12H20N6O3S
InChIKey
CSQCJPSBEYLCBK-QMMMGPOBSA-N
InChI
InChI=1S/C12H20N6O3S/c1-4-13-10-16-11(14-5-2)18-12(17-10)22-6-8(9(20)21)15-7(3)19/h8H,4-6H2,1-3H3,(H,15,19)(H,20,21)(H2,13,14,16,17,18)/t8-/m0/s1
Canonical SMILES
CCNc1nc(NCC)nc(SCC(NC(C)=O)C(=O)O)n1
Isomeric SMILES
CCNC1=NC(=NC(=N1)SC[C@@H](C(=O)O)NC(=O)C)NCC

Synonyms

  • (R)-2-Acetamido-3-((4,6-bis(ethylamino)-1,3,5-triazin-2-yl)thio)propanoic acid

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
328.40 g/molcalc.
Exact mass
328.1318 Dacalc.
LogP (octanol/water)
0.42calc.
Topological polar surface area
129.1 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
9calc.
Heavy atoms
22calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.58calc.
Formal charge
0calc.
Stereocentres
1calc.
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, c1ncncn1

c1ncncn1

1 ring, 6 atoms, the 1,3,5-Triazine ring system.

1,908 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.

Simazine-mercapturate suppliers

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Simazine-mercapturate 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 Simazine-mercapturate is traded under.

HS 2933.69Indicative HS code

Compounds containing an unfused triazine ring (whether or not hydrogenated) in the…

World exports in 2024
$2.46B
+1.8% vs 2023, imports $2.44B
2019 to 2024
Top exporters
  1. China53.6%
  2. Germany11.5%
  3. India * partner reported8.4%
Top importers
  1. United States13.5%
  2. Brazil9.6%
  3. Germany9.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Simazine-mercapturate, based on the data on this page

What is Simazine-mercapturate?

Simazine-mercapturate is a chemical substance with the molecular formula C12H20N6O3S and a molar mass of 328.40 g/mol. Its CAS registry number is 205764-69-8. The IUPAC name is (2R)-2-acetamido-3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

What is the CAS number of Simazine-mercapturate?

The CAS registry number of Simazine-mercapturate is 205764-69-8.

What is the molecular formula and weight of Simazine-mercapturate?

The molecular formula of Simazine-mercapturate is C12H20N6O3S and its molar mass is 328.40 g/mol.

What is Simazine-mercapturate used for?

Known uses and roles of Simazine-mercapturate include building blocks in research and laboratory.

Is Simazine-mercapturate hazardous?

No GHS hazard classification for Simazine-mercapturate 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 Simazine-mercapturate?

Simazine-mercapturate is usually classified under HS code 293369 (Compounds containing an unfused triazine ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simazine-mercapturate?

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

What is the price of Simazine-mercapturate?

Suppliers quote Simazine-mercapturate 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 Simazine-mercapturate

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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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