5743-0405 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(4-chloro-2,5-dimethoxyphenyl)thiourea

5743-0405 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(4-chloro-2,5-dimethoxyphenyl)thiourea
5743-0405 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(4-chloro-2,5-dimethoxyphenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5743-0405
3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(4-chloro-2,5-dimethoxyphenyl)thiourea

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

5743-0405

Molecular Formula

C17H17ClN2O4S (C17 H17 ClN2 O4 S)

Compound Name

3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(4-chloro-2,5-dimethoxyphenyl)thiourea

IUPAC name

3-[(2H-13-benzodioxol-5-yl)methyl]-1-(4-chloro-25-dimethoxyphenyl)thiourea

SMILES

COc(c(NC(NCc(cc1)cc2c1OCO2)=S)c1)cc(Cl)c1OC

InChI

InChI=1S/C17H17ClN2O4S/c1-21-14-7-12(15(22-2)6-11(14)18)20-17(25)19-8-10-3-4-13-16(5-10)24-9-23-13/h3-7H,8-9H2,1-2H3,(H2,19,20,25)

InChI Key

VKJCXQJXRZEQIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03584576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.85

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.598

Distribution Coefficient, logD

3.598

Water Solubility, LogSw

-3.59

Polar Surface Area

52.062

Acid Dissociation Constant (pKa)

10.87

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

5743-0405 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 5743-0405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5743-0405?
Check Price and Availability of 5743-0405, 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 5743-0405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5743-0405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5743-0405
  • 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 5743-0405 available by request