[email protected]
CAS 228544-65-8 N-[2,6-BIS(1-METHYLETHYL)PHENYL]-N’-[4-[(4-NITROPHENYL)THIO]PHENYL]UREA molecular structure lightbox
CAS RN: 228544-65-8

N-[2,6-BIS(1-METHYLETHYL)PHENYL]-N’-[4-[(4-NITROPHENYL)THIO]PHENYL]UREA

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 5mg / 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS228544-65-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

228544-65-8 / 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(4-nitrophenyl)sulfanylphenyl]urea

Standard CAS: 228544-65-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228544-65-8
Multi CAS
No
Molecular Formula
C25H27N3O3S
Molecular Weight
449.600000
Exact Mass
449.177313
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C25H27N3O3S/c1-16(2)22-6-5-7-23(17(3)4)24(22)27-25(29)26-18-8-12-20(13-9-18)32-21-14-10-19(11-15-21)28(30)31/h5-17H,1-4H3,(H2,26,27,29)
InChIKey
XFFITGBWVLQNCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
130.92
TPSA
84.27

LogP / Solubility

WLOGP
7.64
MLOGP
6.75
XLogP3
6.6
Consensus LogP
7
Log S (ESOL)
-7.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us