0687-1354 Screening compound: 4-[({2,2,2-trichloro-1-[(3-chlorophenyl)formamido]ethyl}carbamothioyl)amino]benzoic acid

0687-1354 Screening compound: 4-[({2,2,2-trichloro-1-[(3-chlorophenyl)formamido]ethyl}carbamothioyl)amino]benzoic acid
0687-1354 Screening compound: 4-[({2,2,2-trichloro-1-[(3-chlorophenyl)formamido]ethyl}carbamothioyl)amino]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0687-1354
4-[({2,2,2-trichloro-1-[(3-chlorophenyl)formamido]ethyl}carbamothioyl)amino]benzoic acid

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

0687-1354

Molecular Formula

C17H13Cl4N3O3S (C17 H13 Cl4 N3 O3 S)

Compound Name

4-[({2,2,2-trichloro-1-[(3-chlorophenyl)formamido]ethyl}carbamothioyl)amino]benzoic acid

IUPAC name

4-[({222-trichloro-1-[(3-chlorophenyl)formamido]ethyl}carbamothioyl)amino]benzoic acid

SMILES

OC(c(cc1)ccc1NC(NC(C(Cl)(Cl)Cl)NC(c1cccc(Cl)c1)=O)=S)=O

InChI

InChI=1S/C17H13Cl4N3O3S/c18-11-3-1-2-10(8-11)13(25)23-15(17(19,20)21)24-16(28)22-12-6-4-9(5-7-12)14(26)27/h1-8,15H,(H,23,25)(H,26,27)(H2,22,24,28)/t15-/m0/s1

InChI Key

YDELQAYVLLBVFC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00349731

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.19

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.671

Distribution Coefficient, logD

2.276

Water Solubility, LogSw

-4.59

Polar Surface Area

71.768

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-3.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.80

References: we are preparing a list of scientific research reports with 0687-1354 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0687-1354?
Check Price and Availability of 0687-1354, 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 0687-1354 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0687-1354
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0687-1354
  • 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 0687-1354 available by request