![CAS 904928-30-9 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(2S)-2-pyrrolidinylMethyl]- Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/904928-30-9.gif)
CAS RN: 904928-30-9
N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(2S)-2-pyrrolidinylMethyl]- Thiourea
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS904928-30-9
- Purity/Analytical Methods: >99.0%
904928-30-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]thiourea
Basic Information
CAS
904928-30-9
Multi CAS
Yes
Molecular Formula
C14F6H15N3S
Molecular Weight
371.350000
Exact Mass
371.089088
InChI
InChI=1S/C14H15F6N3S/c15-13(16,17)8-4-9(14(18,19)20)6-11(5-8)23-12(24)22-7-10-2-1-3-21-10/h4-6,10,21H,1-3,7H2,(H2,22,23,24)/t10-/m0/s1
InChIKey
ULGQYSSQBVDCSA-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
81.69
TPSA
36.09
LogP / Solubility
WLOGP
3.76
MLOGP
3.33
XLogP3
3.4
Consensus LogP
3.5
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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