5-[2-(thiophen-2-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

• ChemBase ID: 61129
• Molecular Formular: C9H13N3S2
• Molecular Mass: 227.34962
• Monoisotopic Mass: 227.05508943
• SMILES: N1=C(NCN(C1)CCc1sccc1)S
• Canonical SMILES: SC1=NCN(CN1)CCc1cccs1
• InChI: InChI=1S/C9H13N3S2/c13-9-10-6-12(7-11-9)4-3-8-2-1-5-14-8/h1-2,5H,3-4,6-7H2,(H2,10,11,13)
• InChIKey: AUBJVLSMLFXPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(thiophen-2-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 5-[2-(thiophen-2-yl)ethyl]-4,6-dihydro-1H-1,3,5-triazine-2-thiol
• Synonyms: 5-[2-(2-Thienyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD13816270
• PubChem SID: 162026870
• PubChem CID: 7678986

CALCULATED PROPERTIES

• Acid pKa: 7.2963104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9798055
• LogD (pH = 7.4): 2.4333918
• Log P: 2.5653408
• Molar Refractivity: 61.6217 cm^3
• Polarizability: 23.855947 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false