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

• ChemBase ID: 36681
• Molecular Formular: C7H9N5S
• Molecular Mass: 195.24486
• Monoisotopic Mass: 195.05786631
• SMILES: N1=C(N=C(NC1c1[nH]ccc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc[nH]1)N
• InChI: InChI=1S/C7H9N5S/c8-6-10-5(11-7(13)12-6)4-2-1-3-9-4/h1-3,5,9H,(H4,8,10,11,12,13)
• InChIKey: WOLSVKAFQZNQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027956
• PubChem SID: 160999988
• PubChem CID: 25220362

CALCULATED PROPERTIES

• Acid pKa: 2.5255845
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3866347
• LogD (pH = 7.4): 1.3870888
• Log P: 1.387092
• Molar Refractivity: 52.024 cm^3
• Polarizability: 19.65994 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