![CAS 1331637-48-9 1,1′-N-[Methylenebis(sulphanediylethylene)]bis(N’-Methyl-2-nitroethene-1,1-diaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82544399.gif)
CAS RN: 1331637-48-9
1,1′-N-[Methylenebis(sulphanediylethylene)]bis(N’-Methyl-2-nitroethene-1,1-diaMine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260113 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1331637-48-9
- Purity/Analytical Methods: >99.0%
1331637-48-9 / 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
Basic Information
CAS
1331637-48-9
Multi CAS
No
Molecular Formula
C11H22N6O4S2
Molecular Weight
366.500000
Exact Mass
366.114396
SMILES
CNC(=C[N+](=O)[O-])NCCSCSCCNC(=C[N+](=O)[O-])NC
InChI
InChI=1S/C11H22N6O4S2/c1-12-10(7-16(18)19)14-3-5-22-9-23-6-4-15-11(13-2)8-17(20)21/h7-8,12-15H,3-6,9H2,1-2H3
InChIKey
VWZXRGJMLLSQBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.64
Rotatable bonds
14
H-bond acceptors
10
H-bond donors
4
Molar refractivity
94.06
TPSA
134.4
LogP / Solubility
WLOGP
0.18
MLOGP
0.18
XLogP3
2.2
Consensus LogP
0.85
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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