2043-8421 Screening compound: 3-(2-bromo-4-methylphenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

2043-8421 Screening compound: 3-(2-bromo-4-methylphenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea
2043-8421 Screening compound: 3-(2-bromo-4-methylphenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 2043-8421
3-(2-bromo-4-methylphenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

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

2043-8421

Molecular Formula

C17H14BrFN2OS (C17 H14 BrFN2 OS)

Compound Name

3-(2-bromo-4-methylphenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

IUPAC name

3-(2-bromo-4-methylphenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

SMILES

Cc(cc1)cc(Br)c1NC(NC(/C=C/c(cc1)ccc1F)=O)=S

InChI

InChI=1S/C17H14BrFN2OS/c1-11-2-8-15(14(18)10-11)20-17(23)21-16(22)9-5-12-3-6-13(19)7-4-12/h2-10H,1H3,(H2,20,21,22,23)

InChI Key

ULWSEHVENKLMIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01332808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.28

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.978

Distribution Coefficient, logD

4.978

Water Solubility, LogSw

-4.68

Polar Surface Area

32.328

Acid Dissociation Constant (pKa)

10.81

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

2043-8421 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 2043-8421 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 2043-8421 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2043-8421
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2043-8421
  • 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 2043-8421 available by request