5646-1683 Screening compound: 3-(2,2-dimethylpropanoyl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)thiourea

5646-1683 Screening compound: 3-(2,2-dimethylpropanoyl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)thiourea
5646-1683 Screening compound: 3-(2,2-dimethylpropanoyl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5646-1683
3-(2,2-dimethylpropanoyl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)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

5646-1683

Molecular Formula

C14H16N2O3S (C14 H16 N2 O3 S)

Compound Name

3-(2,2-dimethylpropanoyl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)thiourea

IUPAC name

3-(22-dimethylpropanoyl)-1-(1-oxo-13-dihydro-2-benzofuran-5-yl)thiourea

SMILES

CC(C)(C)C(NC(Nc(cc1)cc(CO2)c1C2=O)=S)=O

InChI

InChI=1S/C14H16N2O3S/c1-14(2,3)12(18)16-13(20)15-9-4-5-10-8(6-9)7-19-11(10)17/h4-6H,7H2,1-3H3,(H2,15,16,18,20)

InChI Key

RQVFFDJGRSACKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03721132

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

292.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.183

Distribution Coefficient, logD

2.181

Water Solubility, LogSw

-3.06

Polar Surface Area

56.084

Acid Dissociation Constant (pKa)

9.77

Base Dissociation Constant (pKb)

-3.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

5646-1683 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5646-1683 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5646-1683?
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What is the minimum amount of 5646-1683 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5646-1683
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5646-1683
  • 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 5646-1683 available by request