Molecule

ID:85367

General Information
Structure
Molecular Formula
C₆H₁₂N₂S
Molecular Mass
144.23788
Exact Mass
144.07211939
Charge
0
InChI
InChI=1S/C6H12N2S/c1-7-6(9)8-4-5-2-3-5/h5H,2-4H2,1H3,(H2,7,8,9)
InChIKey
KSASFWLPRDGFFA-UHFFFAOYSA-N
Canonic Smiles
CNC(=S)NCC1CC1
Isomeric Smiles
S=C(NCC1CC1)NC
Calculated Properties
JChem
Acid pKa
12.550335
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
0.75396305
LogD (pH = 7.4)
0.75396
Log P
0.75396514
Molar Refractivity
42.8689
Polarizability
16.76557
Polar Surface Area
24.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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