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: 500g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 500g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
105-55-5 / 1,3-diethylthiourea
N,N'-DIETHYLTHIOUREA | 1,3-Diethyl-2-thiourea | 1,3-Diethylthiourea
Basic Information
CAS
105-55-5
Multi CAS
No
Molecular Formula
C5H12N2S
Molecular Weight
132.230000
Exact Mass
132.072120
SMILES
CCNC(=S)NCC
InChI
InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
InChIKey
FLVIGYVXZHLUHP-UHFFFAOYSA-N
Synonyms
N,N'-DIETHYLTHIOUREA
1,3-Diethyl-2-thiourea
1,3-Diethylthiourea
Thiourea, N,N'-diethyl-
N,N-Diethyl-2-thiourea
Physical Properties
Melting Point
291 °F (NTP, 1992)
68-71 °C
Boiling Point
Decomposes (NTP, 1992)
Physical Description
Buff solid or white powder. (NTP, 1992)
Dry Powder; Pellets or Large Crystals
Beige solid; [Hawley] Off-white flakes
Appearance
BUFF SOLID
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere and store it under refrigerated temperatures. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
39.95
TPSA
24.06
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
0.6
Consensus LogP
0.5
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.17
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)
-3.18
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Health Hazard
Signal
Danger
Warning
GHS Hazard Statements
H302+H312 (43.7%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
H302 (85.8%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H317 (80.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (73.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P333+P317, P362+P364, P403+P233, P405, and P501
P264+P265, P273, P280, P305+P354+P338, P317, and P501
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501
