C657-0137 Screening compound: 3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]thiourea

C657-0137 Screening compound: 3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]thiourea
C657-0137 Screening compound: 3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound C657-0137
3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-[3-(trifluoromethyl)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

C657-0137

Molecular Formula

C20H20F3N3S (C20 H20 F3 N3 S)

Compound Name

3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]thiourea

IUPAC name

3-[2-(25-dimethyl-1H-indol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]thiourea

SMILES

Cc1c(CCNC(Nc2cc(C(F)(F)F)ccc2)=S)c(cc(C)cc2)c2[nH]1

InChI

InChI=1S/C20H20F3N3S/c1-12-6-7-18-17(10-12)16(13(2)25-18)8-9-24-19(27)26-15-5-3-4-14(11-15)20(21,22)23/h3-7,10-11,25H,8-9H2,1-2H3,(H2,24,26,27)

InChI Key

XAOMILWFLYVXKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471422

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.46

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.453

Distribution Coefficient, logD

5.453

Water Solubility, LogSw

-5.76

Polar Surface Area

30.151

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

-1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C657-0137 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 C657-0137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C657-0137?
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What is the minimum amount of C657-0137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C657-0137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C657-0137
  • 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 C657-0137 available by request