Molecule

ID:52846

General Information

Structure

Molecular Formula

C₄H₆N₂S

Molecular Mass

114.16884

Exact Mass

114.0251692

Charge

0

InChI

InChI=1S/C4H6N2S/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)

InChIKey

NLIJIXLRIYPOHM-UHFFFAOYSA-N

Canonic Smiles

CSc1c[nH]cn1

Isomeric Smiles

c1nc(c[nH]1)SC

Calculated Properties

JChem

Acid pKa

12.994954

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

0.9155784

LogD (pH = 7.4)

1.0748874

Log P

1.0774505

Molar Refractivity

32.0852

Polarizability

12.046224

Polar Surface Area

28.68

Rotatable Bonds

1

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