1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-(prop-2-en-1-yl)thiourea

• ChemBase ID: 194341
• Molecular Formular: C14H20N2OS
• Molecular Mass: 264.3864
• Monoisotopic Mass: 264.12963427
• SMILES: C(=S)(N([C@@H]([C@@H](c1ccccc1)O)C)C)NCC=C
• Canonical SMILES: C=CCNC(=S)N([C@@H]([C@@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C14H20N2OS/c1-4-10-15-14(18)16(3)11(2)13(17)12-8-6-5-7-9-12/h4-9,11,13,17H,1,10H2,2-3H3,(H,15,18)/t11-,13+/m1/s1
• InChIKey: RVGIFYZQHXVXGO-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-(prop-2-en-1-yl)thiourea

Database IDs

• PubChem SID: 164250251
• PubChem CID: 7082871

CALCULATED PROPERTIES

• Acid pKa: 13.672833
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4390266
• LogD (pH = 7.4): 2.4390264
• Log P: 2.4390268
• Molar Refractivity: 79.9802 cm^3
• Polarizability: 31.167984 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds