CAS RN: 2227-79-4
Thiobenzamide
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250119 | 100g | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20251028 | 1kg | In stock | Shanghai | Inquiry |
| Batchno.20260528 | 25g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250808 | 500g | In stock | Shanghai | Inquiry |
| Batchno.20251105 | 5g | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: ICTT0194
- Purity/Analytical Methods: >98.0%(HPLC)(N)
2227-79-4 / benzenecarbothioamide
Basic Information
CAS
2227-79-4
Multi CAS
No
Molecular Formula
C7H7NS
Molecular Weight
137.200000
Exact Mass
137.029920
SMILES
C1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKey
QIOZLISABUUKJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.33
TPSA
26.02
LogP / Solubility
WLOGP
1.32
MLOGP
1.15
XLogP3
1.5
Consensus LogP
1.32
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-2.62
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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Benzyl Diethyldithiocarbamate
- CAS RN: 3052-61-7
- Product Code: ICTD2313
- Purity/Analytical method: >98.0%(GC)
