N-[(3,5-dichloropyridin-4-yl)methyl]-N-methylthian-4-amine

• ChemBase ID: 463086
• Molecular Formular: C12H16Cl2N2S
• Molecular Mass: 291.23984
• Monoisotopic Mass: 290.04112488
• SMILES: c1(CN(C2CCSCC2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(C1CCSCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H16Cl2N2S/c1-16(9-2-4-17-5-3-9)8-10-11(13)6-15-7-12(10)14/h6-7,9H,2-5,8H2,1H3
• InChIKey: AQAAERCWIAIIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dichloropyridin-4-yl)methyl]-N-methylthian-4-amine
• IUPAC Traditional name: N-[(3,5-dichloropyridin-4-yl)methyl]-N-methylthian-4-amine
• Synonyms: N-[(3,5-dichloropyridin-4-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9937694
• LogD (pH = 7.4): 2.5193067
• Log P: 2.7577198
• Molar Refractivity: 76.5065 cm^3
• Polarizability: 29.963192 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -3.12
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3