1491-0281 Screening compound: 2-fluoro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)acetamide

1491-0281 Screening compound: 2-fluoro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)acetamide
1491-0281 Screening compound: 2-fluoro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1491-0281
2-fluoro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)acetamide

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

1491-0281

Molecular Formula

C12H13Cl3FN3OS (C12 H13 Cl3 FN3 OS)

Compound Name

2-fluoro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)acetamide

IUPAC name

2-fluoro-N-(222-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)acetamide

SMILES

Cc(cccc1)c1NC(NC(C(Cl)(Cl)Cl)NC(CF)=O)=S

InChI

InChI=1S/C12H13Cl3FN3OS/c1-7-4-2-3-5-8(7)17-11(21)19-10(12(13,14)15)18-9(20)6-16/h2-5,10H,6H2,1H3,(H,18,20)(H2,17,19,21)

InChI Key

LBICADOFQHTYMC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00268312

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.68

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.488

Distribution Coefficient, logD

1.974

Water Solubility, LogSw

-3.12

Polar Surface Area

42.720

Acid Dissociation Constant (pKa)

7.04

Base Dissociation Constant (pKb)

-2.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

1491-0281 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1491-0281 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1491-0281?
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What is the minimum amount of 1491-0281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1491-0281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1491-0281
  • 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 1491-0281 available by request