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CAS 21242-21-7 (3-METHYL-PYRIDIN-2-YL)-THIOUREA molecular structure lightbox
CAS RN: 21242-21-7

(3-METHYL-PYRIDIN-2-YL)-THIOUREA

  • Product code: SSC-101463
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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: 1g
  • Available purity: ≥95%
  • 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 21242-21-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

21242-21-7 / (4-methyl-2-pyridinyl)thiourea

Standard CAS: 21242-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21242-21-7
Multi CAS
No
Molecular Formula
C7H9N3S
Molecular Weight
167.230000
Exact Mass
167.051718
SMILES
CC1=CC(=NC=C1)NC(=S)N
InChI
InChI=1S/C7H9N3S/c1-5-2-3-9-6(4-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
InChIKey
ALLBLAKJCNRLLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.38
TPSA
50.94

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
0.8
Consensus LogP
0.92
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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

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

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