3958-3446 Screening compound: (5Z)-5-{[4-(diethylamino)-2-hydroxyphenyl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

3958-3446 Screening compound: (5Z)-5-{[4-(diethylamino)-2-hydroxyphenyl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
3958-3446 Screening compound: (5Z)-5-{[4-(diethylamino)-2-hydroxyphenyl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3958-3446
(5Z)-5-{[4-(diethylamino)-2-hydroxyphenyl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

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

3958-3446

Molecular Formula

C18H21N3O3S (C18 H21 N3 O3 S)

Compound Name

(5Z)-5-{[4-(diethylamino)-2-hydroxyphenyl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5Z)-5-{[4-(diethylamino)-2-hydroxyphenyl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

CCN(CC)c1cc(O)c(/C=C(/C(NC(N2CC=C)=S)=O)\C2=O)cc1

InChI

InChI=1S/C18H21N3O3S/c1-4-9-21-17(24)14(16(23)19-18(21)25)10-12-7-8-13(11-15(12)22)20(5-2)6-3/h4,7-8,10-11,22H,1,5-6,9H2,2-3H3,(H,19,23,25)

InChI Key

LAIRTJYTOZPPED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02213000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.507

Distribution Coefficient, logD

2.470

Water Solubility, LogSw

-2.74

Polar Surface Area

60.374

Acid Dissociation Constant (pKa)

8.46

Base Dissociation Constant (pKb)

7.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

3958-3446 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 3958-3446 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3958-3446?
Check Price and Availability of 3958-3446, 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 3958-3446 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3958-3446
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3958-3446
  • 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 3958-3446 available by request