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CAS 2646-31-3 4-(4-BROMOPHENYL)-3-THIOSEMICARBAZIDE molecular structure lightbox
CAS RN: 2646-31-3

4-(4-BROMOPHENYL)-3-THIOSEMICARBAZIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250302 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2646-31-3
  • Purity/Analytical Methods: >99.0%
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2646-31-3 / 1-amino-3-(4-bromophenyl)thiourea

Standard CAS: 2646-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2646-31-3
Multi CAS
No
Molecular Formula
C7H8BrN3S
Molecular Weight
246.130000
Exact Mass
244.962230
SMILES
C1=CC(=CC=C1NC(=S)NN)Br
InChI
InChI=1S/C7H8BrN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
ACKSCWQUPJXVIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
57.69
TPSA
50.08

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-3.08

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

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