4-amino-6-[4-(propan-2-yl)phenyl]-1,6-dihydro-1,3,5-triazine-2-thiol

• ChemBase ID: 36663
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: N1=C(N=C(NC1c1ccc(cc1)C(C)C)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc(cc1)C(C)C)N
• InChI: InChI=1S/C12H16N4S/c1-7(2)8-3-5-9(6-4-8)10-14-11(13)16-12(17)15-10/h3-7,10H,1-2H3,(H4,13,14,15,16,17)
• InChIKey: FSMMSEOGNZUBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-[4-(propan-2-yl)phenyl]-1,6-dihydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-amino-6-(4-isopropylphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol
• Synonyms: 4-Amino-6-(4-isopropylphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD12027938
• PubChem SID: 160999970
• PubChem CID: 25220345

CALCULATED PROPERTIES

• Acid pKa: 2.6164584
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.631651
• LogD (pH = 7.4): 3.6322117
• Log P: 3.6322165
• Molar Refractivity: 71.5785 cm^3
• Polarizability: 27.37263 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false