0319-0061 Screening compound: benzyl N-(2,2,2-trichloro-1-{[(naphthalen-1-yl)carbamothioyl]amino}ethyl)carbamate

0319-0061 Screening compound: benzyl N-(2,2,2-trichloro-1-{[(naphthalen-1-yl)carbamothioyl]amino}ethyl)carbamate
0319-0061 Screening compound: benzyl N-(2,2,2-trichloro-1-{[(naphthalen-1-yl)carbamothioyl]amino}ethyl)carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0319-0061
benzyl N-(2,2,2-trichloro-1-{[(naphthalen-1-yl)carbamothioyl]amino}ethyl)carbamate

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

0319-0061

Molecular Formula

C21H18Cl3N3O2S (C21 H18 Cl3 N3 O2 S)

Compound Name

benzyl N-(2,2,2-trichloro-1-{[(naphthalen-1-yl)carbamothioyl]amino}ethyl)carbamate

IUPAC name

benzyl N-(222-trichloro-1-{[(naphthalen-1-yl)carbamothioyl]amino}ethyl)carbamate

SMILES

O=C(NC(C(Cl)(Cl)Cl)NC(Nc1cccc2ccccc12)=S)OCc1ccccc1

InChI

InChI=1S/C21H18Cl3N3O2S/c22-21(23,24)18(27-20(28)29-13-14-7-2-1-3-8-14)26-19(30)25-17-12-6-10-15-9-4-5-11-16(15)17/h1-12,18H,13H2,(H,27,28)(H2,25,26,30)/t18-/m0/s1

InChI Key

JHKBUYVEAYWLIT-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00225432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.82

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.868

Distribution Coefficient, logD

5.661

Water Solubility, LogSw

-6.49

Polar Surface Area

50.847

Acid Dissociation Constant (pKa)

7.61

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

0319-0061 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 0319-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0319-0061?
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What is the minimum amount of 0319-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0319-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0319-0061
  • 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 0319-0061 available by request