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CAS 1048692-61-0 “R-1-(3,5-bis(trifluoroMethyl)phenyl)-3-(1-(diMethylaMino)-3-Methylbutan-2-yl)thiourea” molecular structure lightbox
CAS RN: 1048692-61-0

“R-1-(3,5-bis(trifluoroMethyl)phenyl)-3-(1-(diMethylaMino)-3-Methylbutan-2-yl)thiourea”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1048692-61-0
  • Purity/Analytical Methods: >99.0%
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1048692-61-0 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]thiourea

KRYYOIQNEMXCQT-UHFFFAOYSA-N | YRB69261 | 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[1-(dimethylamino)-3-methylbutan-2-yl]thiourea

Standard CAS: 1048692-61-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1048692-61-0
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-/m0/s1
InChIKey
KRYYOIQNEMXCQT-ZDUSSCGKSA-N
Synonyms
KRYYOIQNEMXCQT-UHFFFAOYSA-N YRB69261 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[1-(dimethylamino)-3-methylbutan-2-yl]thiourea 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(dimethylamino)methyl]-2-methyl-propyl]thiourea

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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