![CAS 5955-45-3 3-(3-Methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5955-45-3.gif)
CAS RN: 5955-45-3
3-(3-Methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
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.20250716 | 500mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS5955-45-3
- Purity/Analytical Methods: >99.0%
5955-45-3 / 3-(3-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
Basic Information
CAS
5955-45-3
Multi CAS
No
Molecular Formula
C15H18N2S
Molecular Weight
258.400000
Exact Mass
258.119070
InChI
InChI=1S/C15H18N2S/c1-11-6-5-7-12(10-11)13-14(18)17-15(16-13)8-3-2-4-9-15/h5-7,10H,2-4,8-9H2,1H3,(H,17,18)
InChIKey
VPKYFVAAASQJBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.27
TPSA
24.39
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3.4
Consensus LogP
3.25
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
6-Chloro-4-phenylquinazolin-2-carboxaldehyde
- CAS RN: 5958-05-4
- Product Code: starshine_CAS5958-05-4
- Purity/Analytical method: >99.0%
-
-
-
