CAS RN: 1457-47-2
3-Allylrhodanine
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: SSC-056961
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 | Hong Kong | Inquiry |
1457-47-2 / 3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Basic Information
CAS
1457-47-2
Multi CAS
No
Molecular Formula
C6H7NOS2
Molecular Weight
173.300000
Exact Mass
172.996906
SMILES
C=CCN1C(=O)CSC1=S
InChI
InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
InChIKey
GYGUTBCTEJBRAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.97
TPSA
20.31
LogP / Solubility
WLOGP
1.03
MLOGP
0.91
XLogP3
1.5
Consensus LogP
1.15
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
