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

• ChemBase ID: 36654
• Molecular Formular: C11H15N5S
• Molecular Mass: 249.3353
• Monoisotopic Mass: 249.10481651
• SMILES: N1=C(N=C(NC1c1ccc(N(C)C)cc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc(cc1)N(C)C)N
• InChI: InChI=1S/C11H15N5S/c1-16(2)8-5-3-7(4-6-8)9-13-10(12)15-11(17)14-9/h3-6,9H,1-2H3,(H4,12,13,14,15,17)
• InChIKey: HMGWZUUFYNHQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027929
• PubChem SID: 160999961
• PubChem CID: 25220336

CALCULATED PROPERTIES

• Acid pKa: 2.3000462
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.367805
• LogD (pH = 7.4): 2.4933934
• Log P: 2.4951997
• Molar Refractivity: 71.8163 cm^3
• Polarizability: 26.751617 Å^3
• Polar Surface Area: 66.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false