diethyl(3-{[(2E)-5-methyl-1,3-thiazolidin-2-ylidene]amino}propyl)amine

• ChemBase ID: 229906
• Molecular Formular: C11H23N3S
• Molecular Mass: 229.38542
• Monoisotopic Mass: 229.16126875
• SMILES: C\1(=N\CCCN(CC)CC)/SC(CN1)C
• Canonical SMILES: CCN(CCC/N=C/1\NCC(S1)C)CC
• InChI: InChI=1S/C11H23N3S/c1-4-14(5-2)8-6-7-12-11-13-9-10(3)15-11/h10H,4-9H2,1-3H3,(H,12,13)
• InChIKey: QECAZVTWXORPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(3-{[(2E)-5-methyl-1,3-thiazolidin-2-ylidene]amino}propyl)amine
• IUPAC Traditional name: diethyl(3-{[(2E)-5-methyl-1,3-thiazolidin-2-ylidene]amino}propyl)amine
• Synonyms: N,N-Diethyl-N'-(5-methyl-thiazolidin-2-ylidene)-propane-1,3-diamine

Database IDs

• MDL Number: MFCD06654911
• PubChem SID: 164285816
• PubChem CID: 3781074

CALCULATED PROPERTIES

• Polarizability: 26.741495 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.085556
• LogD (pH = 7.4): -1.9691733
• Log P: 1.6665065
• Molar Refractivity: 69.2426 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%