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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2489-77-2 / 1,1,3-trimethylthiourea
Basic Information
CAS
2489-77-2
Multi CAS
No
Molecular Formula
C4H10N2S
Molecular Weight
118.200000
Exact Mass
118.056470
SMILES
CNC(=S)N(C)C
InChI
InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
InChIKey
JAEZSIYNWDWMMN-UHFFFAOYSA-N
Physical Properties
Melting Point
189 to 190 °F (NTP, 1992)
87-88 °C
Physical Description
Prisms (from benzene or ligroin) or off-white powder. (NTP, 1992)
Dry Powder
Solid; [HSDB] Off-white crystals
Appearance
PRISMS FROM LIQUID BENZENE
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.34
TPSA
15.27
LogP / Solubility
WLOGP
0.05
MLOGP
0.04
XLogP3
0.1
Consensus LogP
0.06
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.47
Class (SILICOS-IT)
Very 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)
-3.4
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
