3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-phenylthiourea

• ChemBase ID: 188717
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: C(=S)(N([C@H]([C@@H](c1ccccc1)O)C)C)Nc1ccccc1
• Canonical SMILES: O[C@@H]([C@@H](N(C(=S)Nc1ccccc1)C)C)c1ccccc1
• InChI: InChI=1S/C17H20N2OS/c1-13(16(20)14-9-5-3-6-10-14)19(2)17(21)18-15-11-7-4-8-12-15/h3-13,16,20H,1-2H3,(H,18,21)/t13-,16-/m0/s1
• InChIKey: AZVZKKUWPINSTE-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-phenylthiourea
• IUPAC Traditional name: 3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-phenylthiourea

Database IDs

• PubChem SID: 164244627
• PubChem CID: 904627

CALCULATED PROPERTIES

• Acid pKa: 9.406472
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.7252944
• LogD (pH = 7.4): 3.7213008
• Log P: 3.7253456
• Molar Refractivity: 92.3759 cm^3
• Polarizability: 35.490845 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds