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

• ChemBase ID: 36695
• Molecular Formular: C8H8ClN5S
• Molecular Mass: 241.70062
• Monoisotopic Mass: 241.01889396
• SMILES: N1=C(N=C(NC1c1c(nccc1)Cl)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cccnc1Cl)N
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(2-chloropyridin-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol
• IUPAC Traditional 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

Database IDs

• MDL Number: MFCD12027970
• PubChem SID: 161000002
• PubChem CID: 25220376

CALCULATED PROPERTIES

• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.9987447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9936224
• LogD (pH = 7.4): 1.9937574
• Log P: 1.993758
• Molar Refractivity: 61.0969 cm^3
• Polarizability: 23.03116 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false