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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
24812-55-3 / 3-(4-methylpiperazin-1-yl)propanethioamide
Basic Information
CAS
24812-55-3
Multi CAS
No
Molecular Formula
C8H17N3S
Molecular Weight
187.310000
Exact Mass
187.114319
SMILES
CN1CCN(CC1)CCC(=S)N
InChI
InChI=1S/C8H17N3S/c1-10-4-6-11(7-5-10)3-2-8(9)12/h2-7H2,1H3,(H2,9,12)
InChIKey
VEPWSXNJPIWIJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.34
TPSA
32.5
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.08
XLogP3
-0.5
Consensus LogP
-0.22
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-3.93
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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