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

• ChemBase ID: 36686
• Molecular Formular: C8H10N4S2
• Molecular Mass: 226.3218
• Monoisotopic Mass: 226.03468834
• SMILES: N1=C(N=C(NC1c1c(ccs1)C)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1sccc1C)N
• InChI: InChI=1S/C8H10N4S2/c1-4-2-3-14-5(4)6-10-7(9)12-8(13)11-6/h2-3,6H,1H3,(H4,9,10,11,12,13)
• InChIKey: SRNIXGJTHXPWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027961
• PubChem SID: 160999993
• PubChem CID: 25220367

CALCULATED PROPERTIES

• Acid pKa: 2.4509697
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.813125
• LogD (pH = 7.4): 2.8135073
• Log P: 2.8135102
• Molar Refractivity: 59.3188 cm^3
• Polarizability: 22.381554 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