![CAS 72621-59-1 N-[[(2-Methyl-5-nitrophenyl)amino]thioxomethyl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72621-59-1.gif)
CAS RN: 72621-59-1
N-[[(2-Methyl-5-nitrophenyl)amino]thioxomethyl]acetamide
- Product code: SSC-182136
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.1g, 1g, 10g, 25g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 12
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | -- | 4 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 4 In Stock | Shenzhen | Inquiry |
| 0.1g | -- | 3 In Stock | Shanghai | Inquiry |
| 0.1g | >95% | 3 In Stock | Beijing | Inquiry |
| 1g | -- | 3 In Stock | Shenzhen | Inquiry |
| 1g | >95% | 3 In Stock | Shanghai | Inquiry |
| 10g | -- | 3 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 3 In Stock | Shanghai | Inquiry |
| 25g | -- | 3 In Stock | Beijing | Inquiry |
| 25g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 2 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 2 In Stock | Shenzhen | Inquiry |
72621-59-1 / N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide
Basic Information
CAS
72621-59-1
Multi CAS
No
Molecular Formula
C10H11N3O3S
Molecular Weight
253.280000
Exact Mass
253.052112
InChI
InChI=1S/C10H11N3O3S/c1-6-3-4-8(13(15)16)5-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17)
InChIKey
CDPXNPNSPNMGCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.87
TPSA
84.27
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
2.1
Consensus LogP
1.79
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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