4-amino-6-(2-chloropyridin-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol|4-amino-6-(2-chloropyridin-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol|4-Amino-6-(2-chloropyridin-3-yl)-1,6-dihydro-1,3,5-triazine-2-...

General Information

Structure

Molecular Formula

C₈H₈ClN₅S

Molecular Mass

241.70062

Exact Mass

241.01889396

Charge

InChI

InChI=1S/C8H8ClN5S/c9-5-4(2-1-3-11-5)6-12-7(10)14-8(15)13-6/h1-3,6H,(H4,10,12,13,14,15)

InChIKey

MGQBGXOFVXUDIJ-UHFFFAOYSA-N

Canonic Smiles

SC1=NC(=NC(N1)c1cccnc1Cl)N

Isomeric Smiles

N1=C(N=C(NC1c1c(nccc1)Cl)S)N

Calculated Properties

JChem

Acid pKa

1.9987447

H Acceptors

H Donor

LogD (pH = 5.5)

1.9936224

LogD (pH = 7.4)

1.9937574

Log P

1.993758

Molar Refractivity

61.0969

Polarizability

23.03116

Polar Surface Area

75.66

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-amino-6-(2-chloropyridin-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol

IUPAC name

4-amino-6-(2-chloropyridin-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol

Synonyms

4-Amino-6-(2-chloropyridin-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol

Names and Identifiers

Registration numbers

PubChem SID

161000002

PubChem CID

25220376

MDL Number

MFCD12027970

Registration numbers

Properties

Safety Information

false

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IRRITANT

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:36695