CAS RN: 2231-57-4
Thiocarbohydrazide
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock2 grade groups
- Product code: ICTT1136
- Purity/Analytical Methods: >98.0%(T)
2231-57-4 / 1,3-diaminothiourea
Basic Information
CAS
2231-57-4
Multi CAS
No
Molecular Formula
CH6N4S
Molecular Weight
106.150000
Exact Mass
106.031317
SMILES
C(=S)(NN)NN
InChI
InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
InChIKey
LJTFFORYSFGNCT-UHFFFAOYSA-N
Physical Properties
Melting Point
338 °F Decomposes (EPA, 1998)
Physical Description
Thiocarbazide appears as crystalline needles and plates. Used in electron microscopy to produce electron-opaque deposits for ultra structural analysis. (EPA, 1998)
Solid; [CAMEO] White powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
6
H-bond acceptors
3
H-bond donors
4
Molar refractivity
27.24
TPSA
76.1
LogP / Solubility
WLOGP
-1.8
MLOGP
-1.6
XLogP3
-1
Consensus LogP
-1.47
Log S (ESOL)
0.64
Class (ESOL)
Highly soluble
Log S (Ali)
0.87
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.15
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.65
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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