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CAS 1744-07-6 1,3-Bis[4-(trifluoromethyl)phenyl]thiourea molecular structure lightbox
CAS RN: 1744-07-6

1,3-Bis[4-(trifluoromethyl)phenyl]thiourea

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250224 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTB4611
  • Purity/Analytical Methods: >97.0%(HPLC)(N)
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1744-07-6 / 1,3-bis[4-(trifluoromethyl)phenyl]thiourea

Standard CAS: 1744-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1744-07-6
Multi CAS
No
Molecular Formula
C15H10F6N2S
Molecular Weight
364.310000
Exact Mass
364.046888
SMILES
C1=CC(=CC=C1C(F)(F)F)NC(=S)NC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C15H10F6N2S/c16-14(17,18)9-1-5-11(6-2-9)22-13(24)23-12-7-3-10(4-8-12)15(19,20)21/h1-8H,(H2,22,23,24)
InChIKey
ABYZUZQRUYXHCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
82.73
TPSA
24.06

LogP / Solubility

WLOGP
5.53
MLOGP
4.89
XLogP3
3.9
Consensus LogP
4.77
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.01

Drug-likeness / Medicinal Chemistry

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

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