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CAS 13431-36-2 4-Isopropyl-3-thiosemicarbazide molecular structure lightbox
CAS RN: 13431-36-2

4-Isopropyl-3-thiosemicarbazide

  • Product code: SSC-041887
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13431-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

13431-36-2 / 1-amino-3-propan-2-ylthiourea

Standard CAS: 13431-36-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13431-36-2
Multi CAS
No
Molecular Formula
C4H11N3S
Molecular Weight
133.220000
Exact Mass
133.067369
SMILES
CC(C)NC(=S)NN
InChI
InChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8)
InChIKey
WMFXGKCDSJXKHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
38.19
TPSA
50.08

LogP / Solubility

WLOGP
-0.27
MLOGP
-0.24
Consensus LogP
-0.17
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
-0.46
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.42
Class (SILICOS-IT)
Very 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)
-3.72

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 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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