4487-1094 Screening compound: 5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

4487-1094 Screening compound: 5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
4487-1094 Screening compound: 5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4487-1094
5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

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

4487-1094

Molecular Formula

C16H17N3O2S2 (C16 H17 N3 O2 S2)

Compound Name

5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

IUPAC name

5-(34-dimethoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazole-1-carbothioamide

SMILES

COc(ccc(C(C1)N(C(N)=S)N=C1c1cccs1)c1)c1OC

InChI

InChI=1S/C16H17N3O2S2/c1-20-13-6-5-10(8-14(13)21-2)12-9-11(15-4-3-7-23-15)18-19(12)16(17)22/h3-8,12H,9H2,1-2H3,(H2,17,22)/t12-/m0/s1

InChI Key

CQFPXNYTONGSTO-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD01428381

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.121

Distribution Coefficient, logD

3.121

Water Solubility, LogSw

-3.15

Polar Surface Area

46.979

Acid Dissociation Constant (pKa)

17.59

Base Dissociation Constant (pKb)

-0.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

4487-1094 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 4487-1094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4487-1094?
Check Price and Availability of 4487-1094, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4487-1094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4487-1094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4487-1094
  • 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 4487-1094 available by request