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

• ChemBase ID: 36682
• Molecular Formular: C11H11N5S
• Molecular Mass: 245.30354
• Monoisotopic Mass: 245.07351638
• SMILES: N1=C(N=C(NC1c1c2c([nH]cc2)ccc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cccc2c1cc[nH]2)N
• InChI: InChI=1S/C11H11N5S/c12-10-14-9(15-11(17)16-10)7-2-1-3-8-6(7)4-5-13-8/h1-5,9,13H,(H4,12,14,15,16,17)
• InChIKey: YIYCJYVFUJTVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027957
• PubChem SID: 160999989
• PubChem CID: 25220363

CALCULATED PROPERTIES

• Acid pKa: 2.5788097
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.48545
• LogD (pH = 7.4): 2.485965
• Log P: 2.4859693
• Molar Refractivity: 68.4742 cm^3
• Polarizability: 27.13155 Å^3
• Polar Surface Area: 78.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false