N094-0001 Screening compound: N~11~-allyl-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide

N094-0001 Screening compound: N~11~-allyl-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide
N094-0001 Screening compound: N~11~-allyl-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N094-0001
N~11~-allyl-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-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

N094-0001

Molecular Formula

C15H19N3OS (C15 H19 N3 OS)

Compound Name

N~11~-allyl-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide

IUPAC name

6-oxo-N-(prop-2-en-1-yl)-711-diazatricyclo[7.3.1.0^{27}]trideca-24-diene-11-carbothioamide

SMILES

C=CCNC(N(CC(C1)CN23)CC1C3=CC=CC2=O)=S

InChI

InChI=1S/C15H19N3OS/c1-2-6-16-15(20)17-8-11-7-12(10-17)13-4-3-5-14(19)18(13)9-11/h2-5,11-12H,1,6-10H2,(H,16,20)

InChI Key

UUSNTIGQBXXETA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08273177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.079

Distribution Coefficient, logD

2.079

Water Solubility, LogSw

-2.32

Polar Surface Area

28.271

Acid Dissociation Constant (pKa)

16.13

Base Dissociation Constant (pKb)

0.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.70

N094-0001 in Drug Discovery

Included in Screening Libraries

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with N094-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N094-0001?
Check Price and Availability of N094-0001, 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 N094-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N094-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N094-0001
  • 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 N094-0001 available by request