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CAS 886499-77-0 4-(TRIFLUOROMETHYLTHIO)PHENYLTHIOUREA molecular structure lightbox
CAS RN: 886499-77-0

4-(TRIFLUOROMETHYLTHIO)PHENYLTHIOUREA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250116 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS886499-77-0
  • Purity/Analytical Methods: >99.0%
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886499-77-0 / [4-(trifluoromethylsulfanyl)phenyl]thiourea

Standard CAS: 886499-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886499-77-0
Multi CAS
No
Molecular Formula
C8F3H7N2S2
Molecular Weight
252.300000
Exact Mass
252.000275
InChI
InChI=1S/C8H7F3N2S2/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKey
UTHOORTVLNOJIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.76
TPSA
38.05

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
2.8
Consensus LogP
2.79
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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