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CAS 420130-76-3 (2,3-DIHYDRO-BENZO[1,4]DIOXIN-6-YL)-THIOUREA molecular structure lightbox
CAS RN: 420130-76-3

(2,3-DIHYDRO-BENZO[1,4]DIOXIN-6-YL)-THIOUREA

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251122 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS420130-76-3
  • Purity/Analytical Methods: >99.0%
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420130-76-3 / 2,3-dihydro-1,4-benzodioxin-6-ylthiourea

Standard CAS: 420130-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
420130-76-3
Multi CAS
No
Molecular Formula
C9H10N2O2S
Molecular Weight
210.260000
Exact Mass
210.046299
InChI
InChI=1S/C9H10N2O2S/c10-9(14)11-6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H3,10,11,14)
InChIKey
ZLHUIODCBXKMHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.84
TPSA
56.51

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
0.8
Consensus LogP
0.96
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-3.21

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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