CAS RN: 14726-36-4
Zinc(II) Dibenzyldithiocarbamate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD0157
- Purity/Analytical Methods: >97.0%(T)
14726-36-4 / zinc bis(N,N-dibenzylcarbamodithioate)
Basic Information
CAS
14726-36-4
Multi CAS
No
Molecular Formula
C30H28N2S4Zn
Molecular Weight
610.200000
Exact Mass
608.042675
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].[Zn+2]
InChI
InChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/q;;+2/p-2
InChIKey
AUMBZPPBWALQRO-UHFFFAOYSA-L
Physical Properties
Physical Description
Dry Powder, Pellets or Large Crystals; Dry Powder; Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
164.19
TPSA
6.48
LogP / Solubility
WLOGP
7.04
MLOGP
6.24
XLogP3
7.04
Consensus LogP
6.77
Log S (ESOL)
-8.01
Class (ESOL)
Insoluble
Log S (Ali)
-9.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (42%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (49.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
H413 (26%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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