C545-0458 Screening compound: 1-[4-(difluoromethoxy)phenyl]-3-[(2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]thiourea

C545-0458 Screening compound: 1-[4-(difluoromethoxy)phenyl]-3-[(2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]thiourea
C545-0458 Screening compound: 1-[4-(difluoromethoxy)phenyl]-3-[(2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound C545-0458
1-[4-(difluoromethoxy)phenyl]-3-[(2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]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

C545-0458

Molecular Formula

C21H21F2N3OS (C21 H21 F2 N3 OS)

Compound Name

1-[4-(difluoromethoxy)phenyl]-3-[(2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]thiourea

IUPAC name

1-[4-(difluoromethoxy)phenyl]-3-[(2349-tetrahydro-1H-carbazol-6-yl)methyl]thiourea

SMILES

FC(Oc(cc1)ccc1NC(NCc(cc1)cc2c1[nH]c1c2CCCC1)=S)F

InChI

InChI=1S/C21H21F2N3OS/c22-20(23)27-15-8-6-14(7-9-15)25-21(28)24-12-13-5-10-19-17(11-13)16-3-1-2-4-18(16)26-19/h5-11,20,26H,1-4,12H2,(H2,24,25,28)

InChI Key

PONFQVRGIZDKPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04469579

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.962

Distribution Coefficient, logD

3.962

Water Solubility, LogSw

-4.26

Polar Surface Area

37.759

Acid Dissociation Constant (pKa)

14.77

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C545-0458 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C545-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C545-0458?
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What is the minimum amount of C545-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C545-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C545-0458
  • 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 C545-0458 available by request