4-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 270835
• Molecular Formular: C11H16ClN3O2S
• Molecular Mass: 289.78164
• Monoisotopic Mass: 289.06517545
• SMILES: S1(=O)(=O)CCN(c2ccc(C(=N)N)cc2)CC1.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)N1CCS(=O)(=O)CC1.Cl
• InChI: InChI=1S/C11H15N3O2S.ClH/c12-11(13)9-1-3-10(4-2-9)14-5-7-17(15,16)8-6-14;/h1-4H,5-8H2,(H3,12,13);1H
• InChIKey: PCSBJDAIWZPOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzenecarboximidamide hydrochloride
• Synonyms: 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD17977000
• PubChem SID: 164326745
• PubChem CID: 50988637

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7533336
• LogD (pH = 7.4): -2.7524495
• Log P: -0.33788505
• Molar Refractivity: 77.7609 cm^3
• Polarizability: 25.99378 Å^3
• Polar Surface Area: 87.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.804

Product Information

• Purity: 95%