1-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 796894
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1(c(=S)[nH]cc1)c1ccccc1
• Canonical SMILES: S=c1[nH]ccn1c1ccccc1
• InChI: InChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12)
• InChIKey: VXEUGLRMYAXWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-phenyl-3H-imidazole-2-thione
• Synonyms: 1-Phenyl-1H-iMidazole-2(3H)-thione

Database IDs

• CAS Number: 17452-09-4

CALCULATED PROPERTIES

• Acid pKa: 9.868392
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4036117
• LogD (pH = 7.4): 2.4022653
• Log P: 2.4036288
• Molar Refractivity: 53.0098 cm^3
• Polarizability: 20.61689 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%