CAS RN: 229970-90-5
4-(4-Methyl-1-piperazinyl)benzenecarbothioamide
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.20250821 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS229970-90-5
- Purity/Analytical Methods: >99.0%
229970-90-5 / 4-(4-methylpiperazin-1-yl)benzenecarbothioamide
Basic Information
CAS
229970-90-5
Multi CAS
No
Molecular Formula
C12H17N3S
Molecular Weight
235.350000
Exact Mass
235.114319
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C(=S)N
InChI
InChI=1S/C12H17N3S/c1-14-6-8-15(9-7-14)11-4-2-10(3-5-11)12(13)16/h2-5H,6-9H2,1H3,(H2,13,16)
InChIKey
GYJRSAILKVORJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.04
TPSA
32.5
LogP / Solubility
WLOGP
1.07
MLOGP
0.95
XLogP3
1.3
Consensus LogP
1.11
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
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)
-3.39
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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