CAS RN: 2741-06-2
1-ETHYL-3-PHENYL-2-THIOUREA
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2741-06-2
- Purity/Analytical Methods: >99.0%
2741-06-2 / 1-ethyl-3-phenylthiourea
Basic Information
CAS
2741-06-2
Multi CAS
No
Molecular Formula
C9H12N2S
Molecular Weight
180.270000
Exact Mass
180.072120
SMILES
CCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)
InChIKey
OROCFDLTBPBLFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
56.34
TPSA
24.06
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.4
Consensus LogP
1.71
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.4
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
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