4454-0018 Screening compound: 2-({5-[(carbamoylmethyl)sulfanyl]-2-sulfanylidene-2H-1,3-dithiol-4-yl}sulfanyl)acetamide

4454-0018 Screening compound: 2-({5-[(carbamoylmethyl)sulfanyl]-2-sulfanylidene-2H-1,3-dithiol-4-yl}sulfanyl)acetamide
4454-0018 Screening compound: 2-({5-[(carbamoylmethyl)sulfanyl]-2-sulfanylidene-2H-1,3-dithiol-4-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4454-0018
2-({5-[(carbamoylmethyl)sulfanyl]-2-sulfanylidene-2H-1,3-dithiol-4-yl}sulfanyl)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

4454-0018

Molecular Formula

C7H8N2O2S5 (C7 H8 N2 O2 S5)

Compound Name

2-({5-[(carbamoylmethyl)sulfanyl]-2-sulfanylidene-2H-1,3-dithiol-4-yl}sulfanyl)acetamide

IUPAC name

2-({5-[(carbamoylmethyl)sulfanyl]-2-sulfanylidene-2H-13-dithiol-4-yl}sulfanyl)acetamide

SMILES

NC(CSC(S1)=C(SCC(N)=O)SC1=S)=O

InChI

InChI=1S/C7H8N2O2S5/c8-3(10)1-13-5-6(14-2-4(9)11)16-7(12)15-5/h1-2H2,(H2,8,10)(H2,9,11)

InChI Key

YPJHYBBAOVETBH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00807830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.239

Distribution Coefficient, logD

1.239

Water Solubility, LogSw

-1.32

Polar Surface Area

67.572

Acid Dissociation Constant (pKa)

15.70

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4454-0018 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4454-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4454-0018?
Check Price and Availability of 4454-0018, 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 4454-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4454-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4454-0018
  • 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 4454-0018 available by request