![CAS 887913-52-2 “Carbamic acid, N-[(methylamino)thioxomethyl]-, 1,1-dimethylethyl ester” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887913-52-2.gif)
CAS RN: 887913-52-2
“Carbamic acid, N-[(methylamino)thioxomethyl]-, 1,1-dimethylethyl ester”
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock3 grade groups
- Product code: SSC-200466
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: 1g, 0.25g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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.
887913-52-2 / tert-butyl N-(methylcarbamothioyl)carbamate
Basic Information
CAS
887913-52-2
Multi CAS
No
Molecular Formula
C7H14N2O2S
Molecular Weight
190.270000
Exact Mass
190.077599
InChI
InChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-5(12)8-4/h1-4H3,(H2,8,9,10,12)
InChIKey
AFLNTOSPDZMJLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.03
TPSA
50.36
LogP / Solubility
WLOGP
1.02
MLOGP
0.89
XLogP3
1.7
Consensus LogP
1.2
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-3.16
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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