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CAS 1011301-27-1 1-(4-AMino-phenyl)-3-(4-tert-butyl-benzoyl)-thiourea molecular structure lightbox
CAS RN: 1011301-27-1

1-(4-AMino-phenyl)-3-(4-tert-butyl-benzoyl)-thiourea

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251028 100mg In stock Shanghai Inquiry
Batchno.20260625 1g Out of stock Inquiry
Batchno.20260526 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1011301-27-1
  • Purity/Analytical Methods: >99.0%
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1011301-27-1 / N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide

Tenovin-3 | N-((4-aminophenyl)carbamothioyl)-4-(tert-butyl)benzamide | Benzamide, N-[[(4-aminophenyl)amino]thioxomethyl]-4-(1,1-dimethylethyl)-

Standard CAS: 1011301-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1011301-27-1
Multi CAS
No
Molecular Formula
C18H21N3OS
Molecular Weight
327.400000
Exact Mass
327.140533
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N
InChI
InChI=1S/C18H21N3OS/c1-18(2,3)13-6-4-12(5-7-13)16(22)21-17(23)20-15-10-8-14(19)9-11-15/h4-11H,19H2,1-3H3,(H2,20,21,22,23)
InChIKey
NLAXTZPUTNGRDU-UHFFFAOYSA-N
Synonyms
Tenovin-3 N-((4-aminophenyl)carbamothioyl)-4-(tert-butyl)benzamide Benzamide, N-[[(4-aminophenyl)amino]thioxomethyl]-4-(1,1-dimethylethyl)- MFCD25976437 1-(4-Amino-phenyl)-3-(4-tert-butyl-benzoyl)-thiourea

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
99.68
TPSA
67.15

LogP / Solubility

WLOGP
3.69
MLOGP
3.27
XLogP3
4.5
Consensus LogP
3.82
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

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

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