CAS RN: 1048692-50-7
“S-1-(3,5-bis(trifluoroMethyl)phenyl)-3-(1-(diMethylaMino)-3-Methylbutan-2-yl)thiourea”
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251128 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1048692-50-7
- Purity/Analytical Methods: >99.0%
1048692-50-7 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]thiourea
(S)-1-(3,5-Bis(trifluoromethyl)phenyl)-3-(1-(dimethylamino)-3-methylbutan-2-yl)thiourea | (S)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-[1-(dimethylamino)-3-methylbutan-2-yl]thiourea | 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]thiourea
Basic Information
CAS
1048692-50-7
Multi CAS
Yes
Molecular Formula
C16H21F6N3S
Molecular Weight
401.400000
Exact Mass
401.136038
SMILES
CC(C)[C@@H](CN(C)C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H21F6N3S/c1-9(2)13(8-25(3)4)24-14(26)23-12-6-10(15(17,18)19)5-11(7-12)16(20,21)22/h5-7,9,13H,8H2,1-4H3,(H2,23,24,26)/t13-/m1/s1
InChIKey
KRYYOIQNEMXCQT-CYBMUJFWSA-N
Synonyms
(S)-1-(3,5-Bis(trifluoromethyl)phenyl)-3-(1-(dimethylamino)-3-methylbutan-2-yl)thiourea
(S)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-[1-(dimethylamino)-3-methylbutan-2-yl]thiourea
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]thiourea
MFCD23703021
AKOS022184730
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
92.98
TPSA
27.3
LogP / Solubility
WLOGP
4.6
MLOGP
4.07
XLogP3
4.7
Consensus LogP
4.46
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
Class (SILICOS-IT)
Insoluble
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)
-1.9
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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