4550-0892 Screening compound: methyl 4-[4-(4-methylphenyl)-2-sulfanylidene-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]benzoate

4550-0892 Screening compound: methyl 4-[4-(4-methylphenyl)-2-sulfanylidene-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]benzoate
4550-0892 Screening compound: methyl 4-[4-(4-methylphenyl)-2-sulfanylidene-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4550-0892
methyl 4-[4-(4-methylphenyl)-2-sulfanylidene-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4550-0892

Molecular Formula

C18H17N3O2S (C18 H17 N3 O2 S)

Compound Name

methyl 4-[4-(4-methylphenyl)-2-sulfanylidene-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]benzoate

IUPAC name

methyl 4-[4-(4-methylphenyl)-2-sulfanylidene-1236-tetrahydro-135-triazin-1-yl]benzoate

SMILES

Cc(cc1)ccc1C(N1)=NCN(c(cc2)ccc2C(OC)=O)C1=S

InChI

InChI=1S/C18H17N3O2S/c1-12-3-5-13(6-4-12)16-19-11-21(18(24)20-16)15-9-7-14(8-10-15)17(22)23-2/h3-10H,11H2,1-2H3,(H,19,20,24)

InChI Key

YWSYKQISDXTCKB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02660310

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.511

Distribution Coefficient, logD

-1.055

Water Solubility, LogSw

-4.20

Polar Surface Area

44.701

Acid Dissociation Constant (pKa)

12.79

Base Dissociation Constant (pKb)

8.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4550-0892 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4550-0892 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4550-0892?
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What is the minimum amount of 4550-0892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4550-0892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4550-0892
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4550-0892 available by request