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CAS 13431-41-9 4-BENZYL-3-THIOSEMICARBAZIDE molecular structure lightbox
CAS RN: 13431-41-9

4-BENZYL-3-THIOSEMICARBAZIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250823 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS13431-41-9
  • Purity/Analytical Methods: >99.0%
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13431-41-9 / 1-amino-3-benzylthiourea

Standard CAS: 13431-41-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13431-41-9
Multi CAS
No
Molecular Formula
C8H11N3S
Molecular Weight
181.260000
Exact Mass
181.067369
SMILES
C1=CC=C(C=C1)CNC(=S)NN
InChI
InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKey
ZTRUHAVBRPABTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
53.2
TPSA
50.08

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
0.4
Consensus LogP
0.46
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-3.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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