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CAS 142229-74-1 1-(4-(TRIFLUOROMETHOXY)PHENYL)-2-THIOUREA molecular structure lightbox
CAS RN: 142229-74-1

1-(4-(TRIFLUOROMETHOXY)PHENYL)-2-THIOUREA

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251025 100g In stock Shenzhen Inquiry
Batchno.20250901 1g In stock Shanghai Inquiry
Batchno.20250727 25g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20260113 5g In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS142229-74-1
  • Purity/Analytical Methods: >99.0%
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142229-74-1 / [4-(trifluoromethoxy)phenyl]thiourea

Standard CAS: 142229-74-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
142229-74-1
Multi CAS
No
Molecular Formula
C8H7F3N2OS
Molecular Weight
236.220000
Exact Mass
236.023119
SMILES
C1=CC(=CC=C1NC(=S)N)OC(F)(F)F
InChI
InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)
InChIKey
UCOXNOVULREFCO-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
53.53
TPSA
47.28

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.6
Consensus LogP
2.27
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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