1491-0097 Screening compound: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)prop-2-enamide

1491-0097 Screening compound: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)prop-2-enamide
1491-0097 Screening compound: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1491-0097
(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)prop-2-enamide

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

1491-0097

Molecular Formula

C20H20Cl3N3OS (C20 H20 Cl3 N3 OS)

Compound Name

(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)prop-2-enamide

IUPAC name

(2E)-3-phenyl-N-(222-trichloro-1-{[(24-dimethylphenyl)carbamothioyl]amino}ethyl)prop-2-enamide

SMILES

Cc(cc1)cc(C)c1NC(NC(C(Cl)(Cl)Cl)NC(/C=C/c1ccccc1)=O)=S

InChI

InChI=1S/C20H20Cl3N3OS/c1-13-8-10-16(14(2)12-13)24-19(28)26-18(20(21,22)23)25-17(27)11-9-15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,25,27)(H2,24,26,28)/t18-/m0/s1

InChI Key

OPLNQQPRTMPVLK-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00349720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.82

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.592

Distribution Coefficient, logD

5.521

Water Solubility, LogSw

-6.04

Polar Surface Area

42.449

Acid Dissociation Constant (pKa)

8.15

Base Dissociation Constant (pKb)

-1.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

1491-0097 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1491-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1491-0097?
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What is the minimum amount of 1491-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1491-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1491-0097
  • 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 1491-0097 available by request