{2-[(2,2,3,3,3-2H5)propyl]pyridin-4-yl}(sulfinylidene)methanamine

• ChemBase ID: 177088
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1cnc(cc1C(=S=O)N)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=S=O)N
• InChI: InChI=1S/C9H12N2OS/c1-2-3-8-6-7(4-5-11-8)9(10)13-12/h4-6H,2-3,10H2,1H3
• InChIKey: IMKGWDRATOZYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2,2,3,3,3-^2H₅)propyl]pyridin-4-yl}(sulfinylidene)methanamine
• IUPAC Traditional name: {2-[(2,2,3,3,3-^2H₅)propyl]pyridin-4-yl}(sulfinylidene)methanamine
• Synonyms: 2-(Propyl-d5)-α-sulfinyl-4-pyridinemethanamine; 2-(Propyl-d5)-4-pyridinecarbothioamide S-Oxide; 2-(Propyl-d5)thioisonicotinamide S-Oxide; Prothionamide-d5 S-Oxide; Protionamide-d5 Sulfoxide

Database IDs

• PubChem SID: 164232998
• PubChem CID: 71751865

CALCULATED PROPERTIES

• Acid pKa: 7.5287404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1528877
• LogD (pH = 7.4): 0.97278845
• Log P: 1.1954
• Molar Refractivity: 52.5547 cm^3
• Polarizability: 21.099623 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P839122

A labelled metabolite of Protionamide (P839100).

REFERENCES

• Puetter, J., et al.: Arzneim.-Forsch., 22, 1027 (1972)
• Jenner, P.J., et al.: J. Antimicrob. Chem., 13, 267 (1972)