1501-0683 Screening compound: 3-nitro-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide

1501-0683 Screening compound: 3-nitro-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide
1501-0683 Screening compound: 3-nitro-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1501-0683
3-nitro-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)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

1501-0683

Molecular Formula

C18H17Cl3N4O3S (C18 H17 Cl3 N4 O3 S)

Compound Name

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

IUPAC name

3-nitro-N-(222-trichloro-1-{[(24-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide

SMILES

Cc(cc1)cc(C)c1NC(NC(C(Cl)(Cl)Cl)NC(c1cc([N+]([O-])=O)ccc1)=O)=S

InChI

InChI=1S/C18H17Cl3N4O3S/c1-10-6-7-14(11(2)8-10)22-17(29)24-16(18(19,20)21)23-15(26)12-4-3-5-13(9-12)25(27)28/h3-9,16H,1-2H3,(H,23,26)(H2,22,24,29)/t16-/m0/s1

InChI Key

ZJFJSWKMJGGKKM-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00340071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.78

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.830

Distribution Coefficient, logD

2.975

Water Solubility, LogSw

-4.95

Polar Surface Area

76.044

Acid Dissociation Constant (pKa)

5.55

Base Dissociation Constant (pKb)

-0.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

1501-0683 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 1501-0683 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1501-0683?
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What is the minimum amount of 1501-0683 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1501-0683
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1501-0683
  • 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 1501-0683 available by request