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

• ChemBase ID: 36666
• Molecular Formular: C7H8N4S2
• Molecular Mass: 212.29522
• Monoisotopic Mass: 212.01903828
• SMILES: N1=C(N=C(NC1c1cscc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cscc1)N
• InChI: InChI=1S/C7H8N4S2/c8-6-9-5(10-7(12)11-6)4-1-2-13-3-4/h1-3,5H,(H4,8,9,10,11,12)
• InChIKey: CPUBYGVKWHMWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027941
• PubChem SID: 160999973
• PubChem CID: 25220348

CALCULATED PROPERTIES

• Acid pKa: 2.3750153
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1673262
• LogD (pH = 7.4): 2.1676476
• Log P: 2.16765
• Molar Refractivity: 54.4935 cm^3
• Polarizability: 20.627176 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false