1501-0681 Screening compound: 3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide

1501-0681 Screening compound: 3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
1501-0681 Screening compound: 3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1501-0681
3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)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

1501-0681

Molecular Formula

C16H12Cl3N5O5S (C16 H12 Cl3 N5 O5 S)

Compound Name

3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide

IUPAC name

3-nitro-N-(222-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide

SMILES

[O-][N+](c(cc1)ccc1NC(NC(C(Cl)(Cl)Cl)NC(c1cc([N+]([O-])=O)ccc1)=O)=S)=O

InChI

InChI=1S/C16H12Cl3N5O5S/c17-16(18,19)14(21-13(25)9-2-1-3-12(8-9)24(28)29)22-15(30)20-10-4-6-11(7-5-10)23(26)27/h1-8,14H,(H,21,25)(H2,20,22,30)/t14-/m0/s1

InChI Key

HOEDUIMRRLHLIN-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00340070

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.73

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

4.032

Distribution Coefficient, logD

2.177

Water Solubility, LogSw

-4.50

Polar Surface Area

110.123

Acid Dissociation Constant (pKa)

5.55

Base Dissociation Constant (pKb)

-4.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

References: we are preparing a list of scientific research reports with 1501-0681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1501-0681?
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What is the minimum amount of 1501-0681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1501-0681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1501-0681
  • 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 1501-0681 available by request