1309-0759 Screening compound: 3,5-dinitro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)benzamide

1309-0759 Screening compound: 3,5-dinitro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)benzamide
1309-0759 Screening compound: 3,5-dinitro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1309-0759
3,5-dinitro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)benzamide

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

1309-0759

Molecular Formula

C17H14Cl3N5O5S (C17 H14 Cl3 N5 O5 S)

Compound Name

3,5-dinitro-N-(2,2,2-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)benzamide

IUPAC name

35-dinitro-N-(222-trichloro-1-{[(2-methylphenyl)carbamothioyl]amino}ethyl)benzamide

SMILES

Cc(cccc1)c1NC(NC(C(Cl)(Cl)Cl)NC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O)=S

InChI

InChI=1S/C17H14Cl3N5O5S/c1-9-4-2-3-5-13(9)21-16(31)23-15(17(18,19)20)22-14(26)10-6-11(24(27)28)8-12(7-10)25(29)30/h2-8,15H,1H3,(H,22,26)(H2,21,23,31)/t15-/m0/s1

InChI Key

VDLAIKSVPAQVAD-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00790407

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.75

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.161

Distribution Coefficient, logD

1.174

Water Solubility, LogSw

-4.55

Polar Surface Area

109.425

Acid Dissociation Constant (pKa)

4.41

Base Dissociation Constant (pKb)

-1.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

1309-0759 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 1309-0759 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1309-0759?
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What is the minimum amount of 1309-0759 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1309-0759
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1309-0759
  • 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 1309-0759 available by request