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

• ChemBase ID: 36693
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: c1(C2N=C(N=C(N2)S)N)c([nH]c2c1cccc2)C
• Canonical SMILES: SC1=NC(=NC(N1)c1c(C)[nH]c2c1cccc2)N
• InChI: InChI=1S/C12H13N5S/c1-6-9(7-4-2-3-5-8(7)14-6)10-15-11(13)17-12(18)16-10/h2-5,10,14H,1H3,(H4,13,15,16,17,18)
• InChIKey: DPYSTHUPQMJHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027968
• PubChem SID: 161000000
• PubChem CID: 25220374

CALCULATED PROPERTIES

• Acid pKa: 2.609247
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.6849737
• LogD (pH = 7.4): 2.685526
• Log P: 2.6855304
• Molar Refractivity: 73.6239 cm^3
• Polarizability: 28.895708 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