1-(6-nitro-1H-1,2,3-benzotriazol-1-yl)hexane-1-thione

• ChemBase ID: 175195
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c1c(cc2c(c1)nnn2C(=S)CCCCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(cc1)nnn2C(=S)CCCCC
• InChI: InChI=1S/C12H14N4O2S/c1-2-3-4-5-12(19)15-11-8-9(16(17)18)6-7-10(11)13-14-15/h6-8H,2-5H2,1H3
• InChIKey: PUUFFWRRQOGAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-nitro-1H-1,2,3-benzotriazol-1-yl)hexane-1-thione
• IUPAC Traditional name: 1-(6-nitro-1,2,3-benzotriazol-1-yl)hexane-1-thione
• Synonyms: 1-(6-Nitro-1H-benzotriazol-1-yl)-1-hexanethione; 6-Nitro-1-(1-thioxohexyl)- 1H-benzotriazole; 1-(6-Nitrobenzotriazol-1-yl)hexane-1-thione

Database IDs

• CAS Number: 866251-89-0
• PubChem SID: 164231105
• PubChem CID: 11659154

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4851868
• LogD (pH = 7.4): 3.4851868
• Log P: 3.4851868
• Molar Refractivity: 77.0739 cm^3
• Polarizability: 30.124756 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493595

Used in the preparation of benzotriazolethioacylation reagents. Thioamides exhibit broad biological activity as pesticidal, fungicidal and anthelmintic agents.

REFERENCES

• Bell, F., et al.: J. Med. Chem., 38, 4929(1995)
• Meeson, J., et al.: J. Antimicrob. Chemother., 25, 103 (1995)