N-({4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}(methylsulfanyl)methylidene)pyridin-3-amine

• ChemBase ID: 78618
• Molecular Formular: C19H22Cl2N4S
• Molecular Mass: 409.37578
• Monoisotopic Mass: 408.09422308
• SMILES: N1(/C(=N\c2cccnc2)/SC)CCN(Cc2ccc(cc2Cl)Cl)CCC1
• Canonical SMILES: CS/C(=N/c1cccnc1)/N1CCCN(CC1)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C19H22Cl2N4S/c1-26-19(23-17-4-2-7-22-13-17)25-9-3-8-24(10-11-25)14-15-5-6-16(20)12-18(15)21/h2,4-7,12-13H,3,8-11,14H2,1H3
• InChIKey: VINSGUQDXFXBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}(methylsulfanyl)methylidene)pyridin-3-amine
• IUPAC Traditional name: N-({4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}(methylsulfanyl)methylidene)pyridin-3-amine
• Synonyms: 1-methyl N1-(3-pyridyl)-4-(2,4-dichlorobenzyl)-1,4-diazepane-1-carboximidothioate

Database IDs

• MDL Number: MFCD00816599
• PubChem SID: 162043381
• PubChem CID: 2774054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2058487
• LogD (pH = 7.4): 4.5386295
• Log P: 4.6241126
• Molar Refractivity: 114.303 cm^3
• Polarizability: 43.218334 Å^3
• Polar Surface Area: 31.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true