octahydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 35799
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: C1(=S)NC2C(N1)CCCC2
• Canonical SMILES: S=C1NC2C(N1)CCCC2
• InChI: InChI=1S/C7H12N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)
• InChIKey: INYFNNKRGLROQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: octahydro-1,3-benzodiazole-2-thione
• Synonyms: octahydro-1H-1,3-benzodiazole-2-thione; Hexahydro-1H-benzo[d]imidazole-2(3H)-thione; Octahydro-2H-benzimidazole-2-thione

Database IDs

• CAS Number: 30086-64-7
• MDL Number: MFCD00123649
• PubChem SID: 160999106
• PubChem CID: 2823848

CALCULATED PROPERTIES

• Acid pKa: 14.18407
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.2163318
• LogD (pH = 7.4): 1.2163318
• Log P: 1.2163318
• Molar Refractivity: 45.0413 cm^3
• Polarizability: 17.876339 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%