CAS RN: 89964-93-2
p-Xylylenebis(N,N-diethyldithiocarbamate)
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-202172
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
89964-93-2 / [4-(diethylcarbamothioylsulfanylmethyl)phenyl]methyl N,N-diethylcarbamodithioate
Basic Information
CAS
89964-93-2
Multi CAS
No
Molecular Formula
C18H28N2S4
Molecular Weight
400.700000
Exact Mass
400.113534
InChI
InChI=1S/C18H28N2S4/c1-5-19(6-2)17(21)23-13-15-9-11-16(12-10-15)14-24-18(22)20(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKey
CKESHWQHGBKZBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
120.07
TPSA
6.48
LogP / Solubility
WLOGP
5.41
MLOGP
4.78
XLogP3
5.1
Consensus LogP
5.1
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
