3-amino-1-(3-fluoro-4-methoxyphenyl)thiourea

• ChemBase ID: 268848
• Molecular Formular: C8H10FN3OS
• Molecular Mass: 215.2479032
• Monoisotopic Mass: 215.05286118
• SMILES: C(=S)(Nc1cc(c(cc1)OC)F)NN
• Canonical SMILES: NNC(=S)Nc1ccc(c(c1)F)OC
• InChI: InChI=1S/C8H10FN3OS/c1-13-7-3-2-5(4-6(7)9)11-8(14)12-10/h2-4H,10H2,1H3,(H2,11,12,14)
• InChIKey: STIQLAJAUGRVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-fluoro-4-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3-fluoro-4-methoxyphenyl)thiourea
• Synonyms: 3-amino-1-(3-fluoro-4-methoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD12168846
• PubChem SID: 164324758
• PubChem CID: 43380892

CALCULATED PROPERTIES

• Acid pKa: 9.283517
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4494401
• LogD (pH = 7.4): 1.4503956
• Log P: 1.4558352
• Molar Refractivity: 58.7523 cm^3
• Polarizability: 21.49739 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.261

Product Information

• Purity: 95%