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CAS 51009-65-5 5-(4-DIETHYLAMINO-BENZYLIDENE)-2-THIOXO-IMIDAZOLIDIN-4-ONE molecular structure lightbox
CAS RN: 51009-65-5

5-(4-DIETHYLAMINO-BENZYLIDENE)-2-THIOXO-IMIDAZOLIDIN-4-ONE

  • Product code: SSC-157779
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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 51009-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

51009-65-5 / (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

Standard CAS: 51009-65-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51009-65-5
Multi CAS
Yes
Molecular Formula
C14H17N3OS
Molecular Weight
275.370000
Exact Mass
275.109233
InChI
InChI=1S/C14H17N3OS/c1-3-17(4-2)11-7-5-10(6-8-11)9-12-13(18)16-14(19)15-12/h5-9H,3-4H2,1-2H3,(H2,15,16,18,19)/b12-9+
InChIKey
RHTNYOJDJNSDCD-FMIVXFBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.86
TPSA
44.37

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
2.5
Consensus LogP
2.01
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

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

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