5-cycloheptyl-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

• ChemBase ID: 61126
• Molecular Formular: C10H19N3S
• Molecular Mass: 213.34296
• Monoisotopic Mass: 213.12996862
• SMILES: N1=C(NCN(C1)C1CCCCCC1)S
• Canonical SMILES: SC1=NCN(CN1)C1CCCCCC1
• InChI: InChI=1S/C10H19N3S/c14-10-11-7-13(8-12-10)9-5-3-1-2-4-6-9/h9H,1-8H2,(H2,11,12,14)
• InChIKey: WKACMXRNUPFBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cycloheptyl-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 5-cycloheptyl-4,6-dihydro-1H-1,3,5-triazine-2-thiol
• Synonyms: 5-Cycloheptyl-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD13816259
• PubChem SID: 162026867
• PubChem CID: 942583

CALCULATED PROPERTIES

• Acid pKa: 7.405332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2295039
• LogD (pH = 7.4): 2.7524939
• Log P: 2.8586366
• Molar Refractivity: 60.869 cm^3
• Polarizability: 24.162876 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false