Molecule

ID:52162

General Information

Structure

Molecular Formula

C₇H₁₅N₃OS

Molecular Mass

189.2785

Exact Mass

189.09358312

Charge

0

InChI

InChI=1S/C7H15N3OS/c8-7(12)9-1-2-10-3-5-11-6-4-10/h1-6H2,(H3,8,9,12)

InChIKey

MIVHEVIWHMEELG-UHFFFAOYSA-N

Canonic Smiles

NC(=S)NCCN1CCOCC1

Isomeric Smiles

N(C(=S)N)CCN1CCOCC1

Calculated Properties

JChem

Acid pKa

13.159408

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-1.322576

LogD (pH = 7.4)

-0.4841417

Log P

-0.45014414

Molar Refractivity

53.1238

Polarizability

20.82078

Polar Surface Area

50.52

Rotatable Bonds

3

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