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

• ChemBase ID: 36690
• Molecular Formular: C8H11N5S
• Molecular Mass: 209.27144
• Monoisotopic Mass: 209.07351638
• SMILES: N1=C(N=C(NC1c1n(ccc1)C)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cccn1C)N
• InChI: InChI=1S/C8H11N5S/c1-13-4-2-3-5(13)6-10-7(9)12-8(14)11-6/h2-4,6H,1H3,(H4,9,10,11,12,14)
• InChIKey: XNSABDIRDZEGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027965
• PubChem SID: 160999997
• PubChem CID: 25220371

CALCULATED PROPERTIES

• Acid pKa: 2.553737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6102799
• LogD (pH = 7.4): 1.6107645
• Log P: 1.610768
• Molar Refractivity: 56.9207 cm^3
• Polarizability: 21.415241 Å^3
• Polar Surface Area: 67.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false