0602-0091 Screening compound: 2,4-dichloro-N-(2,2,2-trichloro-1-{[(3-nitrophenyl)carbamothioyl]amino}ethyl)benzamide

0602-0091 Screening compound: 2,4-dichloro-N-(2,2,2-trichloro-1-{[(3-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
0602-0091 Screening compound: 2,4-dichloro-N-(2,2,2-trichloro-1-{[(3-nitrophenyl)carbamothioyl]amino}ethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0602-0091
2,4-dichloro-N-(2,2,2-trichloro-1-{[(3-nitrophenyl)carbamothioyl]amino}ethyl)benzamide

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

0602-0091

Molecular Formula

C16H11Cl5N4O3S (C16 H11 Cl5 N4 O3 S)

Compound Name

2,4-dichloro-N-(2,2,2-trichloro-1-{[(3-nitrophenyl)carbamothioyl]amino}ethyl)benzamide

IUPAC name

24-dichloro-N-(222-trichloro-1-{[(3-nitrophenyl)carbamothioyl]amino}ethyl)benzamide

SMILES

[O-][N+](c1cccc(NC(NC(C(Cl)(Cl)Cl)NC(c(ccc(Cl)c2)c2Cl)=O)=S)c1)=O

InChI

InChI=1S/C16H11Cl5N4O3S/c17-8-4-5-11(12(18)6-8)13(26)23-14(16(19,20)21)24-15(29)22-9-2-1-3-10(7-9)25(27)28/h1-7,14H,(H,23,26)(H2,22,24,29)/t14-/m0/s1

InChI Key

NXHAFUJDBOPOGX-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00667105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.712

Distribution Coefficient, logD

3.121

Water Solubility, LogSw

-6.16

Polar Surface Area

76.741

Acid Dissociation Constant (pKa)

4.81

Base Dissociation Constant (pKb)

-3.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

0602-0091 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0602-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0602-0091?
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What is the minimum amount of 0602-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0602-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0602-0091
  • 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 0602-0091 available by request