CAS RN: 5344-82-1
1-(2-Chlorophenyl)-2-thiourea
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5344-82-1
- Purity/Analytical Methods: >99.0%
5344-82-1 / (2-chlorophenyl)thiourea
Basic Information
CAS
5344-82-1
Multi CAS
Yes
Molecular Formula
C7H7CLN2S
Molecular Weight
186.660000
Exact Mass
186.001847
InChI
InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
YZUKKTCDYSIWKJ-UHFFFAOYSA-N
Physical Properties
Melting Point
294.8 to 295.7 °F (EPA, 1998)
146 °C
Physical Description
Thiourea, (2-chlorophenyl)- appears as needles or plates. Used as an herbicide. Not registered as a pesticide in the U.S. (EPA, 1998)
Solid; [HSDB] White crystalline powder; Colorless odorless solid; [FAHAZMAT]
Appearance
NEEDLES OR PLATES
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
51.86
TPSA
38.05
LogP / Solubility
WLOGP
2
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.44
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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