3-(3-methoxypropyl)-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231014
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: N1(C(=S)NC(C1=O)C(C)C)CCCOC
• Canonical SMILES: COCCCN1C(=S)NC(C1=O)C(C)C
• InChI: InChI=1S/C10H18N2O2S/c1-7(2)8-9(13)12(10(15)11-8)5-4-6-14-3/h7-8H,4-6H2,1-3H3,(H,11,15)
• InChIKey: SRNFGJTXVWSSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-isopropyl-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-Isopropyl-3-(3-methoxy-propyl)-2-thioxo-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03955546
• PubChem SID: 164286924
• PubChem CID: 3818540

CALCULATED PROPERTIES

• Acid pKa: 11.0032425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1325645
• LogD (pH = 7.4): 1.1324589
• Log P: 1.1325688
• Molar Refractivity: 63.3321 cm^3
• Polarizability: 24.899933 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%