Molecule

ID:85154

General Information
Structure
Molecular Formula
C₈H₈N₂S₂
Molecular Mass
196.29252
Exact Mass
196.01289027
Charge
0
InChI
InChI=1S/C8H8N2S2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
InChIKey
USHPIZCRGQUHGN-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(cc1)C(=S)N
Isomeric Smiles
S=C(c1ccc(cc1)C(=S)N)N
Calculated Properties
JChem
Acid pKa
12.060662
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
1.4542657
LogD (pH = 7.4)
1.454274
Log P
1.4542656
Molar Refractivity
60.1966
Polarizability
22.764969
Polar Surface Area
52.04
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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