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

• ChemBase ID: 36679
• Molecular Formular: C11H11N5S
• Molecular Mass: 245.30354
• Monoisotopic Mass: 245.07351638
• SMILES: C1(c2c[nH]c3c2cccc3)N=C(N=C(N1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C11H11N5S/c12-10-14-9(15-11(17)16-10)7-5-13-8-4-2-1-3-6(7)8/h1-5,9,13H,(H4,12,14,15,16,17)
• InChIKey: VZALEWJNMKUIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027954
• PubChem SID: 160999986
• PubChem CID: 19059338

CALCULATED PROPERTIES

• Acid pKa: 2.581332
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.4854472
• LogD (pH = 7.4): 2.485965
• Log P: 2.4859693
• Molar Refractivity: 68.4742 cm^3
• Polarizability: 27.132095 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