(2,3-dihydro-1H-inden-5-yl)thiourea

• ChemBase ID: 261761
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: C(=S)(Nc1cc2c(cc1)CCC2)N
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C10H12N2S/c11-10(13)12-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H3,11,12,13)
• InChIKey: FFJKDGGVANMBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1H-inden-5-yl)thiourea
• IUPAC Traditional name: 2,3-dihydro-1H-inden-5-ylthiourea
• Synonyms: 2,3-dihydro-1H-inden-5-ylthiourea

Database IDs

• MDL Number: MFCD01935531
• PubChem SID: 164317671
• PubChem CID: 2826335

CALCULATED PROPERTIES

• Acid pKa: 9.55292
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7749293
• LogD (pH = 7.4): 2.7720747
• Log P: 2.7749658
• Molar Refractivity: 60.4698 cm^3
• Polarizability: 22.533827 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.758

Product Information

• Purity: 95%