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CAS 1048692-60-9 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(2S)-2-(diMethylaMino)-3-Methylbutyl]- Thiourea molecular structure lightbox
CAS RN: 1048692-60-9

N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(2S)-2-(diMethylaMino)-3-Methylbutyl]- Thiourea

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250608 100mg In stock Shanghai Inquiry
Batchno.20250222 100mg Out of stock 15 business days Inquiry
Batchno.20260312 1g In stock Shanghai Inquiry
Batchno.20250512 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1048692-60-9
  • Purity/Analytical Methods: >99.0%
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1048692-60-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-2-(dimethylamino)-3-methylbutyl]thiourea

(S)-1-(3,5-Bis(trifluoromethyl)phenyl)-3-(2-(dimethylamino)-3-methylbutyl)thiourea | N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(2S)-2-(diMethylaMino)-3-Methylbutyl]- Thiourea | N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(2S)-2-(dimethylamino)-3-methylbutyl]thiourea

Standard CAS: 1048692-60-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1048692-60-9
Multi CAS
Yes
Molecular Formula
C16H21F6N3S
Molecular Weight
401.400000
Exact Mass
401.136038
SMILES
CC(C)[C@@H](CNC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)N(C)C
InChI
InChI=1S/C16H21F6N3S/c1-9(2)13(25(3)4)8-23-14(26)24-12-6-10(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
HWIPDTNXZGWVLK-CYBMUJFWSA-N
Synonyms
(S)-1-(3,5-Bis(trifluoromethyl)phenyl)-3-(2-(dimethylamino)-3-methylbutyl)thiourea N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(2S)-2-(diMethylaMino)-3-Methylbutyl]- Thiourea N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(2S)-2-(dimethylamino)-3-methylbutyl]thiourea 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-2-(dimethylamino)-3-methylbutyl]thiourea C16H21F6N3S

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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