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CAS 78441-82-4 N-[2-[[[5-[(Dimethylamino)methyl]furan-2-yl]methyl]thio]ethyl]-1,2,5-thiadiazole-3,4-diamine1-oxide molecular structure lightbox
CAS RN: 78441-82-4

N-[2-[[[5-[(Dimethylamino)methyl]furan-2-yl]methyl]thio]ethyl]-1,2,5-thiadiazole-3,4-diamine1-oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS78441-82-4
  • Purity/Analytical Methods: >99.0%
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78441-82-4 / 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

Standard CAS: 78441-82-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78441-82-4
Multi CAS
Yes
Molecular Formula
C12H19N5O2S2
Molecular Weight
329.400000
Exact Mass
329.098017
InChI
InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKey
IZTBLLPMEZOKSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
87.46
TPSA
96.22

LogP / Solubility

WLOGP
0.51
MLOGP
0.47
XLogP3
-0.2
Consensus LogP
0.26
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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