CAS RN: 25565-70-2
4-(4-fluorophenyl)piperazine-1-carbothioamide
- Product code: SSC-121640
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 | Shanghai | Inquiry |
25565-70-2 / 4-(4-fluorophenyl)piperazine-1-carbothioamide
Basic Information
CAS
25565-70-2
Multi CAS
No
Molecular Formula
C11H14FN3S
Molecular Weight
239.310000
Exact Mass
239.089247
SMILES
C1CN(CCN1C2=CC=C(C=C2)F)C(=S)N
InChI
InChI=1S/C11H14FN3S/c12-9-1-3-10(4-2-9)14-5-7-15(8-6-14)11(13)16/h1-4H,5-8H2,(H2,13,16)
InChIKey
CJZYKEVPBCMFGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.97
TPSA
32.5
LogP / Solubility
WLOGP
1.19
MLOGP
1.05
XLogP3
1.4
Consensus LogP
1.21
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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