1,3,5-triazinane-2-thione

• ChemBase ID: 81438
• Molecular Formular: C3H7N3S
• Molecular Mass: 117.17278
• Monoisotopic Mass: 117.03606824
• SMILES: N1C(=S)NCNC1
• Canonical SMILES: S=C1NCNCN1
• InChI: InChI=1S/C3H7N3S/c7-3-5-1-4-2-6-3/h4H,1-2H2,(H2,5,6,7)
• InChIKey: HBEQQDRAYMGDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazinane-2-thione
• IUPAC Traditional name: 1,3,5-triazinane-2-thione
• Synonyms: 1,3,5-Triazinane-2-thione

Database IDs

• CAS Number: 22052-04-6
• MDL Number: MFCD00278164
• PubChem SID: 162068557
• PubChem CID: 1897601

CALCULATED PROPERTIES

• Acid pKa: 11.676518
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.4345583
• LogD (pH = 7.4): -0.3436598
• Log P: -0.34233862
• Molar Refractivity: 31.3013 cm^3
• Polarizability: 12.762055 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.814

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%