4544-0006 Screening compound: 3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea

4544-0006 Screening compound: 3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea
4544-0006 Screening compound: 3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4544-0006
3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea

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

4544-0006

Molecular Formula

C21H17BrN4S (C21 H17 BrN4 S)

Compound Name

3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea

IUPAC name

3-{1-[(4-bromophenyl)methyl]-1H-13-benzodiazol-2-yl}-1-phenylthiourea

SMILES

S=C(Nc1nc(cccc2)c2n1Cc(cc1)ccc1Br)Nc1ccccc1

InChI

InChI=1S/C21H17BrN4S/c22-16-12-10-15(11-13-16)14-26-19-9-5-4-8-18(19)24-20(26)25-21(27)23-17-6-2-1-3-7-17/h1-13H,14H2,(H2,23,24,25,27)

InChI Key

XECOWYCQNAYPNA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710123

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.36

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.091

Distribution Coefficient, logD

6.064

Water Solubility, LogSw

-6.16

Polar Surface Area

30.897

Acid Dissociation Constant (pKa)

14.08

Base Dissociation Constant (pKb)

6.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

4544-0006 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 4544-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4544-0006?
Check Price and Availability of 4544-0006, 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 4544-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4544-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4544-0006
  • 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 4544-0006 available by request