0312-0040 Screening compound: [(Z)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]thiourea

0312-0040 Screening compound: [(Z)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]thiourea
0312-0040 Screening compound: [(Z)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 0312-0040
[(Z)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]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

0312-0040

Molecular Formula

C9H9N3O2S (C9 H9 N3 O2 S)

Compound Name

[(Z)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]thiourea

IUPAC name

[(Z)-[(2H-13-benzodioxol-5-yl)methylidene]amino]thiourea

SMILES

NC(N/N=C\c(cc1)cc2c1OCO2)=S

InChI

InChI=1S/C9H9N3O2S/c10-9(15)12-11-4-6-1-2-7-8(3-6)14-5-13-7/h1-4H,5H2,(H3,10,12,15)

InChI Key

XPZMHSMUMPMPMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00602225

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

223.26

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.904

Distribution Coefficient, logD

1.904

Water Solubility, LogSw

-2.52

Polar Surface Area

59.162

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

1.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

0312-0040 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0312-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0312-0040?
Check Price and Availability of 0312-0040, 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 0312-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0312-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0312-0040
  • 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 0312-0040 available by request