1-propyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 113301
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(nc2c(n1CCC)cccc2)S
• Canonical SMILES: CCCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C10H12N2S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,2,7H2,1H3,(H,11,13)
• InChIKey: XAFRACXOYNCLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-propyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-Propyl-1H-benzimidazole-2-thiol; 1-Propyl-1H-benzoimidazole-2-thiol

Database IDs

• CAS Number: 67624-25-3
• MDL Number: MFCD01008568
• PubChem SID: 162097954
• PubChem CID: 755552

CALCULATED PROPERTIES

• Acid pKa: 8.367275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1157777
• LogD (pH = 7.4): 3.096938
• Log P: 3.1399677
• Molar Refractivity: 56.6209 cm^3
• Polarizability: 23.197777 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.489
• Hydrophobicity(logP): 3.471

Product Information

• Purity: 95%; 95+%