1-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 232537
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: c1(n(c2c(n1)CCCC2)c1ccccc1)S
• Canonical SMILES: Sc1nc2c(n1c1ccccc1)CCCC2
• InChI: InChI=1S/C13H14N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,16)
• InChIKey: OUQLDCQVKASCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-phenyl-4,5,6,7-tetrahydro-1,3-benzodiazole-2-thiol
• Synonyms: 1-phenyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD04626497
• PubChem SID: 164288447
• PubChem CID: 3304966

CALCULATED PROPERTIES

• Acid pKa: 8.35692
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8522596
• LogD (pH = 7.4): 2.9875731
• Log P: 3.0346
• Molar Refractivity: 78.5794 cm^3
• Polarizability: 26.985386 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.824

Product Information

• Purity: 95%