C066-3550 Screening compound: 3-butyl-3-methyl-1-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}thiourea

C066-3550 Screening compound: 3-butyl-3-methyl-1-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}thiourea
C066-3550 Screening compound: 3-butyl-3-methyl-1-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-3550
3-butyl-3-methyl-1-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-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

C066-3550

Molecular Formula

C19H26N4OS (C19 H26 N4 OS)

Compound Name

3-butyl-3-methyl-1-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}thiourea

IUPAC name

3-butyl-3-methyl-1-{12-oxo-6H7H8H9H10H12H-azepino[21-b]quinazolin-2-yl}thiourea

SMILES

CCCCN(C)C(Nc(cc1)cc2c1N=C(CCCCC1)N1C2=O)=S

InChI

InChI=1S/C19H26N4OS/c1-3-4-11-22(2)19(25)20-14-9-10-16-15(13-14)18(24)23-12-7-5-6-8-17(23)21-16/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,25)

InChI Key

NBSROBPIGKGLNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14715694

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.227

Distribution Coefficient, logD

3.227

Water Solubility, LogSw

-3.57

Polar Surface Area

37.370

Acid Dissociation Constant (pKa)

14.11

Base Dissociation Constant (pKb)

3.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.60

C066-3550 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C066-3550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-3550?
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What is the minimum amount of C066-3550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-3550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-3550
  • 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 C066-3550 available by request