1,3-diazepane-2-thione

• ChemBase ID: 81426
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: N1C(=S)NCCCC1
• Canonical SMILES: S=C1NCCCCN1
• InChI: InChI=1S/C5H10N2S/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)
• InChIKey: ZLJLVKBAMJHNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazepane-2-thione
• IUPAC Traditional name: 1,3-diazepane-2-thione
• Synonyms: 1,3-diazepane-2-thione

Database IDs

• CAS Number: 5700-04-9
• MDL Number: MFCD00189272
• PubChem SID: 162068545
• PubChem CID: 736589

CALCULATED PROPERTIES

• Acid pKa: 12.412364
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.37918285
• LogD (pH = 7.4): 0.3791787
• Log P: 0.37918532
• Molar Refractivity: 38.4679 cm^3
• Polarizability: 14.92114 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%