(3,4-dihydro-2H-1-benzopyran-4-yl)thiourea

• ChemBase ID: 279534
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C(=S)(NC1c2c(OCC1)cccc2)N
• Canonical SMILES: NC(=S)NC1CCOc2c1cccc2
• InChI: InChI=1S/C10H12N2OS/c11-10(14)12-8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H3,11,12,14)
• InChIKey: FSKVFCGNLMTRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1-benzopyran-4-yl)thiourea
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-4-ylthiourea
• Synonyms: 3,4-dihydro-2H-1-benzopyran-4-ylthiourea

Database IDs

• MDL Number: MFCD16739521
• PubChem SID: 164335444
• PubChem CID: 54595318

CALCULATED PROPERTIES

• Acid pKa: 13.962503
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2647154
• LogD (pH = 7.4): 1.2647153
• Log P: 1.2647156
• Molar Refractivity: 59.6726 cm^3
• Polarizability: 23.347229 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%