Y042-8101 Screening compound: N-(1-cyclopropylethyl)-N'-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N-phenylurea

Y042-8101 Screening compound: N-(1-cyclopropylethyl)-N'-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N-phenylurea
Y042-8101 Screening compound: N-(1-cyclopropylethyl)-N'-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N-phenylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-8101
N-(1-cyclopropylethyl)-N'-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N-phenylurea

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

Y042-8101

Molecular Formula

C16H22N2O3S (C16 H22 N2 O3 S)

Compound Name

N-(1-cyclopropylethyl)-N'-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N-phenylurea

IUPAC name

1-(1-cyclopropylethyl)-3-(11-dioxo-1lambda6-thiolan-3-yl)-1-phenylurea

SMILES

CC(C1CC1)N(C(NC(CC1)CS1(=O)=O)=O)c1ccccc1

InChI

InChI=1S/C16H22N2O3S/c1-12(13-7-8-13)18(15-5-3-2-4-6-15)16(19)17-14-9-10-22(20,21)11-14/h2-6,12-14H,7-11H2,1H3,(H,17,19)

InChI Key

KGMOTAURJOZVTL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03000812

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.783

Distribution Coefficient, logD

1.783

Water Solubility, LogSw

-2.40

Polar Surface Area

53.890

Acid Dissociation Constant (pKa)

17.51

Base Dissociation Constant (pKb)

1.74

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.25

Y042-8101 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-8101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-8101?
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What is the minimum amount of Y042-8101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-8101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-8101
  • 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 Y042-8101 available by request