4194-0087 Screening compound: 3-(5-bromopyridine-3-carbonyl)-1-[2-(phenylsulfanyl)ethyl]thiourea

4194-0087 Screening compound: 3-(5-bromopyridine-3-carbonyl)-1-[2-(phenylsulfanyl)ethyl]thiourea
4194-0087 Screening compound: 3-(5-bromopyridine-3-carbonyl)-1-[2-(phenylsulfanyl)ethyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4194-0087
3-(5-bromopyridine-3-carbonyl)-1-[2-(phenylsulfanyl)ethyl]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

4194-0087

Molecular Formula

C15H14BrN3OS2 (C15 H14 BrN3 OS2)

Compound Name

3-(5-bromopyridine-3-carbonyl)-1-[2-(phenylsulfanyl)ethyl]thiourea

IUPAC name

3-(5-bromopyridine-3-carbonyl)-1-[2-(phenylsulfanyl)ethyl]thiourea

SMILES

O=C(c1cc(Br)cnc1)NC(NCCSc1ccccc1)=S

InChI

InChI=1S/C15H14BrN3OS2/c16-12-8-11(9-17-10-12)14(20)19-15(21)18-6-7-22-13-4-2-1-3-5-13/h1-5,8-10H,6-7H2,(H2,18,19,20,21)

InChI Key

BHXIWFXTPCLQAH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03016433

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.163

Distribution Coefficient, logD

3.156

Water Solubility, LogSw

-3.30

Polar Surface Area

44.011

Acid Dissociation Constant (pKa)

9.19

Base Dissociation Constant (pKb)

0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

4194-0087 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4194-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4194-0087?
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What is the minimum amount of 4194-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4194-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4194-0087
  • 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 4194-0087 available by request