4582-0096 Screening compound: 3-[(E)-[(3-chloro-4-methylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylthiourea

4582-0096 Screening compound: 3-[(E)-[(3-chloro-4-methylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylthiourea
4582-0096 Screening compound: 3-[(E)-[(3-chloro-4-methylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylthiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4582-0096
3-[(E)-[(3-chloro-4-methylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-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

4582-0096

Molecular Formula

C21H21ClN6S (C21 H21 ClN6 S)

Compound Name

3-[(E)-[(3-chloro-4-methylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylthiourea

IUPAC name

3-[(E)-[(3-chloro-4-methylphenyl)amino][(46-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylthiourea

SMILES

Cc(ccc(N/C(/Nc1nc(C)cc(C)n1)=N\C(Nc1ccccc1)=S)c1)c1Cl

InChI

InChI=1S/C21H21ClN6S/c1-13-9-10-17(12-18(13)22)25-20(27-19-23-14(2)11-15(3)24-19)28-21(29)26-16-7-5-4-6-8-16/h4-12H,1-3H3,(H3,23,24,25,26,27,28,29)

InChI Key

MTLBOUOBISMZLT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.96

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.568

Distribution Coefficient, logD

-0.130

Water Solubility, LogSw

-6.07

Polar Surface Area

55.579

Acid Dissociation Constant (pKa)

14.10

Base Dissociation Constant (pKb)

7.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 4582-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4582-0096?
Check Price and Availability of 4582-0096, 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 4582-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4582-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4582-0096
  • 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 4582-0096 available by request