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[ CAS No. 2349-67-9 ] {[proInfo.proName]}

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Chemical Structure| 2349-67-9
Chemical Structure| 2349-67-9
Structure of 2349-67-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2349-67-9 ]

CAS No. :2349-67-9 MDL No. :MFCD00003108
Formula : C2H3N3S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GDGIVSREGUOIJZ-UHFFFAOYSA-N
M.W : 133.20 Pubchem ID :2723847
Synonyms :
Chemical Name :5-Amino-1,3,4-thiadiazole-2-thiol

Calculated chemistry of [ 2349-67-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.57
TPSA : 118.84 ?2

Pharmacokinetics

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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : -0.97
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 0.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.12 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (Ali) : -2.57
Solubility : 0.362 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.64
Solubility : 30.6 mg/ml ; 0.23 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 2349-67-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2349-67-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 2349-67-9 ]

[ 2349-67-9 ] Synthesis Path-Downstream   1~4

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  • [ 5319-77-7 ]
  • 2
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YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; (2) 2-amino-5-mercapto-1,3,4-thiadiazole (4.0 mmol), potassium carbonate (6.0 mmol), DMF (2 mL) as a solvent, and placed in a 100 mL three-neck bottle. After stirring, the solid was dissolved, and iodomethane (4.0 mmol) was slowly added dropwise, followed by stirring at room temperature for 2-6 h. After the reaction was completed, the solvent was removed under reduced pressure, ice water was added, and then the solid was collected by filtration. Recrystallization from absolute ethanol to give the intermediate 2-amino-5-methylmercapto-1,3,4-thiadiazole.
  • 3
  • [ 2349-67-9 ]
  • [ 74-88-4 ]
  • [ 5319-77-7 ]
  • 4
  • [ 2349-67-9 ]
  • [ 5319-77-7 ]
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