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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
89984-45-2 / 3-morpholin-4-yl-3-oxopropanethioamide
Basic Information
CAS
89984-45-2
Multi CAS
No
Molecular Formula
C7H12N2O2S
Molecular Weight
188.250000
Exact Mass
188.061949
InChI
InChI=1S/C7H12N2O2S/c8-6(12)5-7(10)9-1-3-11-4-2-9/h1-5H2,(H2,8,12)
InChIKey
WNKGERRTWOSDEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.8
TPSA
55.56
LogP / Solubility
WLOGP
-0.48
MLOGP
-0.42
XLogP3
-1
Consensus LogP
-0.63
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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