8012-7368 Screening compound: 1-(3-chloro-4-methoxybenzoyl)-3-[2-methyl-4-nitro-5-(pyrrolidin-1-yl)phenyl]thiourea

8012-7368 Screening compound: 1-(3-chloro-4-methoxybenzoyl)-3-[2-methyl-4-nitro-5-(pyrrolidin-1-yl)phenyl]thiourea
8012-7368 Screening compound: 1-(3-chloro-4-methoxybenzoyl)-3-[2-methyl-4-nitro-5-(pyrrolidin-1-yl)phenyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7368
1-(3-chloro-4-methoxybenzoyl)-3-[2-methyl-4-nitro-5-(pyrrolidin-1-yl)phenyl]thiourea

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

8012-7368

Molecular Formula

C20H21ClN4O4S (C20 H21 ClN4 O4 S)

Compound Name

1-(3-chloro-4-methoxybenzoyl)-3-[2-methyl-4-nitro-5-(pyrrolidin-1-yl)phenyl]thiourea

IUPAC name

1-(3-chloro-4-methoxybenzoyl)-3-[2-methyl-4-nitro-5-(pyrrolidin-1-yl)phenyl]thiourea

SMILES

Cc(cc(c(N1CCCC1)c1)[N+]([O-])=O)c1NC(NC(c(cc1)cc(Cl)c1OC)=O)=S

InChI

InChI=1S/C20H21ClN4O4S/c1-12-9-17(25(27)28)16(24-7-3-4-8-24)11-15(12)22-20(30)23-19(26)13-5-6-18(29-2)14(21)10-13/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,22,23,26,30)

InChI Key

KIEDDPXPUUXFOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02631982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.93

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.560

Distribution Coefficient, logD

4.547

Water Solubility, LogSw

-4.72

Polar Surface Area

76.770

Acid Dissociation Constant (pKa)

8.91

Base Dissociation Constant (pKb)

0.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

8012-7368 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-7368 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-7368?
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What is the minimum amount of 8012-7368 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7368
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7368
  • 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 8012-7368 available by request