Molecule

ID:93002

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂S₃
Molecular Mass
178.29884
Exact Mass
177.9693112
Charge
0
InChI
InChI=1S/C4H6N2S3/c1-2-8-4-6-5-3(7)9-4/h2H2,1H3,(H,5,7)
InChIKey
JLJYQXMUUKOBBO-UHFFFAOYSA-N
Canonic Smiles
CCSc1nnc(s1)S
Isomeric Smiles
n1c(sc(n1)S)SCC
Calculated Properties
JChem
Acid pKa
6.4912477
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.050708
LogD (pH = 7.4)
1.2471603
Log P
2.0912461
Molar Refractivity
45.9023
Polarizability
17.126421
Polar Surface Area
25.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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