2112-0018 Screening compound: N-[(Z)-[(4-bromobenzenesulfonyl)imino](phenyl)methyl]ethoxycarbothioamide

2112-0018 Screening compound: N-[(Z)-[(4-bromobenzenesulfonyl)imino](phenyl)methyl]ethoxycarbothioamide
2112-0018 Screening compound: N-[(Z)-[(4-bromobenzenesulfonyl)imino](phenyl)methyl]ethoxycarbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2112-0018
N-[(Z)-[(4-bromobenzenesulfonyl)imino](phenyl)methyl]ethoxycarbothioamide

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

2112-0018

Molecular Formula

C16H15BrN2O3S2 (C16 H15 BrN2 O3 S2)

Compound Name

N-[(Z)-[(4-bromobenzenesulfonyl)imino](phenyl)methyl]ethoxycarbothioamide

IUPAC name

N-[(Z)-[(4-bromobenzenesulfonyl)imino](phenyl)methyl]ethoxycarbothioamide

SMILES

CCOC(N/C(/c1ccccc1)=N\S(c(cc1)ccc1Br)(=O)=O)=S

InChI

InChI=1S/C16H15BrN2O3S2/c1-2-22-16(23)18-15(12-6-4-3-5-7-12)19-24(20,21)14-10-8-13(17)9-11-14/h3-11H,2H2,1H3,(H,18,19,23)

InChI Key

NXRRNHRXZAQZSW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02926591

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.395

Distribution Coefficient, logD

3.412

Water Solubility, LogSw

-4.16

Polar Surface Area

57.192

Acid Dissociation Constant (pKa)

6.46

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

2112-0018 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2112-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2112-0018?
Check Price and Availability of 2112-0018, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2112-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2112-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2112-0018
  • 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 2112-0018 available by request