1,3-bis(2,2-dimethyloxan-4-yl)imidazolidine-2-thione

• ChemBase ID: 221109
• Molecular Formular: C17H30N2O2S
• Molecular Mass: 326.4973
• Monoisotopic Mass: 326.20279921
• SMILES: C1(=S)N(C2CC(OCC2)(C)C)CCN1C1CC(OCC1)(C)C
• Canonical SMILES: S=C1N(CCN1C1CCOC(C1)(C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H30N2O2S/c1-16(2)11-13(5-9-20-16)18-7-8-19(15(18)22)14-6-10-21-17(3,4)12-14/h13-14H,5-12H2,1-4H3
• InChIKey: BAUALJMLWACTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,2-dimethyloxan-4-yl)imidazolidine-2-thione
• IUPAC Traditional name: 1,3-bis(2,2-dimethyloxan-4-yl)imidazolidine-2-thione

Database IDs

• PubChem SID: 164277019
• PubChem CID: 42648730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5658907
• LogD (pH = 7.4): 1.5658907
• Log P: 1.5658907
• Molar Refractivity: 93.8163 cm^3
• Polarizability: 36.94685 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds