0318-0119 Screening compound: methyl 2-[({2,2,2-trichloro-1-[(ethoxycarbonyl)amino]ethyl}carbamothioyl)amino]benzoate

0318-0119 Screening compound: methyl 2-[({2,2,2-trichloro-1-[(ethoxycarbonyl)amino]ethyl}carbamothioyl)amino]benzoate
0318-0119 Screening compound: methyl 2-[({2,2,2-trichloro-1-[(ethoxycarbonyl)amino]ethyl}carbamothioyl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0318-0119
methyl 2-[({2,2,2-trichloro-1-[(ethoxycarbonyl)amino]ethyl}carbamothioyl)amino]benzoate

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

0318-0119

Molecular Formula

C14H16Cl3N3O4S (C14 H16 Cl3 N3 O4 S)

Compound Name

methyl 2-[({2,2,2-trichloro-1-[(ethoxycarbonyl)amino]ethyl}carbamothioyl)amino]benzoate

IUPAC name

methyl 2-[({222-trichloro-1-[(ethoxycarbonyl)amino]ethyl}carbamothioyl)amino]benzoate

SMILES

CCOC(NC(C(Cl)(Cl)Cl)NC(Nc(cccc1)c1C(OC)=O)=S)=O

InChI

InChI=1S/C14H16Cl3N3O4S/c1-3-24-13(22)20-11(14(15,16)17)19-12(25)18-9-7-5-4-6-8(9)10(21)23-2/h4-7,11H,3H2,1-2H3,(H,20,22)(H2,18,19,25)/t11-/m0/s1

InChI Key

JYHKCIHTXCULDZ-NSHDSACASA-N

MDL Number (MFCD)

MFCD00225938

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.72

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.627

Distribution Coefficient, logD

3.313

Water Solubility, LogSw

-4.02

Polar Surface Area

72.188

Acid Dissociation Constant (pKa)

7.38

Base Dissociation Constant (pKb)

-3.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

0318-0119 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0318-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0318-0119?
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What is the minimum amount of 0318-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0318-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0318-0119
  • 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 0318-0119 available by request