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CAS 1925-78-6 1,3,4-Thiadiazole, 2-methyl-5-(methylthio)- molecular structure lightbox
CAS RN: 1925-78-6

1,3,4-Thiadiazole, 2-methyl-5-(methylthio)-

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Batchno.20251204 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1925-78-6
  • Purity/Analytical Methods: >99.0%
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1925-78-6 / 2-methyl-5-methylsulfanyl-1,3,4-thiadiazole

Standard CAS: 1925-78-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1925-78-6
Multi CAS
No
Molecular Formula
C4H6N2S2
Molecular Weight
146.200000
Exact Mass
145.997241
SMILES
CC1=NN=C(S1)SC
InChI
InChI=1S/C4H6N2S2/c1-3-5-6-4(7-2)8-3/h1-2H3
InChIKey
NEKCOKJRDOPRSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
36.43
TPSA
25.78

LogP / Solubility

WLOGP
1.57
MLOGP
1.37
XLogP3
0.9
Consensus LogP
1.28
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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