4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide

• ChemBase ID: 101997
• Molecular Formular: C13H17N5S
• Molecular Mass: 275.37258
• Monoisotopic Mass: 275.12046657
• SMILES: C(=S)(N1CCN(c2ncc(C#N)cc2)CCC1)NC
• Canonical SMILES: CNC(=S)N1CCCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C13H17N5S/c1-15-13(19)18-6-2-5-17(7-8-18)12-4-3-11(9-14)10-16-12/h3-4,10H,2,5-8H2,1H3,(H,15,19)
• InChIKey: GKJXCQHGIYRYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide
• IUPAC Traditional name: 4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide
• Synonyms: 4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide

Database IDs

• CAS Number: 519056-55-4
• MDL Number: MFCD01567288
• PubChem SID: 162088274
• PubChem CID: 2747244

CALCULATED PROPERTIES

• Acid pKa: 14.350552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.22769
• LogD (pH = 7.4): 1.2281365
• Log P: 1.2281448
• Molar Refractivity: 81.1158 cm^3
• Polarizability: 30.270126 Å^3
• Polar Surface Area: 55.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%