8006-7454 Screening compound: 3-({[amino(phenylimino)methyl]sulfanyl}methyl)-2-thioxo-2,3-dihydro-1,3-benzoxazole

8006-7454 Screening compound: 3-({[amino(phenylimino)methyl]sulfanyl}methyl)-2-thioxo-2,3-dihydro-1,3-benzoxazole
8006-7454 Screening compound: 3-({[amino(phenylimino)methyl]sulfanyl}methyl)-2-thioxo-2,3-dihydro-1,3-benzoxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-7454
3-({[amino(phenylimino)methyl]sulfanyl}methyl)-2-thioxo-2,3-dihydro-1,3-benzoxazole

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

8006-7454

Molecular Formula

C15H13N3OS2 (C15 H13 N3 OS2)

Compound Name

3-({[amino(phenylimino)methyl]sulfanyl}methyl)-2-thioxo-2,3-dihydro-1,3-benzoxazole

IUPAC name

(Z)-N'-phenyl{[(2-sulfanylidene-23-dihydro-13-benzoxazol-3-yl)methyl]sulfanyl}methanimidamide

SMILES

N/C(/SCN(c(cccc1)c1O1)C1=S)=N/c1ccccc1

InChI

InChI=1S/C15H13N3OS2/c16-14(17-11-6-2-1-3-7-11)21-10-18-12-8-4-5-9-13(12)19-15(18)20/h1-9H,10H2,(H2,16,17)

InChI Key

YZZUPLSWVGUKOX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00826464

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

315.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.283

Distribution Coefficient, logD

3.267

Water Solubility, LogSw

-3.72

Polar Surface Area

36.479

Acid Dissociation Constant (pKa)

15.56

Base Dissociation Constant (pKb)

5.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.67

8006-7454 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 8006-7454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-7454?
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What is the minimum amount of 8006-7454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-7454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-7454
  • 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 8006-7454 available by request