N-methyl-N-(3-methylphenyl)-1-[(2H7)naphthalen-2-yloxy]methanethioamide

• ChemBase ID: 178709
• Molecular Formular: C19H17NOS
• Molecular Mass: 307.40938
• Monoisotopic Mass: 307.10308517
• SMILES: c1(cccc(c1)N(C(=S)Oc1ccc2c(c1)cccc2)C)C
• Canonical SMILES: Cc1cccc(c1)N(C(=S)Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
• InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(3-methylphenyl)-1-[(^2H₇)naphthalen-2-yloxy]methanethioamide
• IUPAC Traditional name: N-methyl-N-(3-methylphenyl)-1-[(^2H₇)naphthalen-2-yloxy]methanethioamide
• Synonyms: N-Methyl-N-(3-methylphenyl)carbamothioic Acid O-2-Naphthalenyl-d7 Ester; Methyl(3-methylphenyl)carbamothioic Acid O-2-Naphthalenyl-d7 Ester; 2-Naphthyl-d7 N-Methyl-N-(3-tolyl)thiocarbamate; Aftate-d7; Chinofungin-d7; Dermoxin-d7; Phytoderm-d7; Pitrex-d7; Sch 10144-d7; Tolnaphthate-d7; Tolsanil-d7; Tonoftal-d7; Tritin; Tolnaftate-d7

Database IDs

• PubChem SID: 164234619
• PubChem CID: 71752610

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.745038
• LogD (pH = 7.4): 5.7450395
• Log P: 5.7450395
• Molar Refractivity: 94.9204 cm^3
• Polarizability: 38.320007 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T535402

Labelled Tolnaftate (T535400). An antifungal.

REFERENCES

• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2009)
• Dresen, S., et al.: Anal. Bioanal. Chem., 396, 2425 (2009)