4557-0046 Screening compound: 3-[(2Z)-3,4-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-1-phenylthiourea

4557-0046 Screening compound: 3-[(2Z)-3,4-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-1-phenylthiourea
4557-0046 Screening compound: 3-[(2Z)-3,4-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-1-phenylthiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4557-0046
3-[(2Z)-3,4-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-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

4557-0046

Molecular Formula

C12H13N3S2 (C12 H13 N3 S2)

Compound Name

3-[(2Z)-3,4-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-1-phenylthiourea

IUPAC name

3-[(2Z)-34-dimethyl-23-dihydro-13-thiazol-2-ylidene]-1-phenylthiourea

SMILES

CC(N1C)=CS/C1=N\C(Nc1ccccc1)=S

InChI

InChI=1S/C12H13N3S2/c1-9-8-17-12(15(9)2)14-11(16)13-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

InChI Key

KOKFXPFIJLSBNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03447804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

263.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.830

Distribution Coefficient, logD

2.825

Water Solubility, LogSw

-3.17

Polar Surface Area

21.113

Acid Dissociation Constant (pKa)

11.17

Base Dissociation Constant (pKb)

5.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4557-0046 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human Receptors Annotated Library (5376 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4557-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4557-0046?
Check Price and Availability of 4557-0046, 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 4557-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4557-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4557-0046
  • 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 4557-0046 available by request