Basic information
- Name:
N-Methyl-N-(3-methylphenyl)-1-naphthalen-2-yloxy-methanethioamide
- CAS No.:
94256-64-1
- Molecular Structure:
- Formula:
- C19H17NOS
- Molecular Weight:
- 307.41
- Deleted CAS:
- 2398-96-1
- Synonyms:
- O-2-Naphthyl methyl(3-methylphenyl)carbamothioate;O-Naphthalen-2-yl methyl(3-methylphenyl)carbamothioate;Tolnaftate;NSC 233648;Carbanilic acid, N,m-dimethylthio-, O-2-naphthyl ester;2-Naphthyl N-methyl-N-(3-tolyl)thionocarbamate;Naphthiomate T;Phytoderm;Sporiline;
- Density:
- 1.223 g/cm3
- Boiling Point:
- 453.4 °C at 760 mmHg
- Flash Point:
- 228 °C
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Specification
The N-Methyl-N-(3-methylphenyl)-1-naphthalen-2-yloxy-methanethioamide, with the CAS registry number 94256-64-1, is also known as O-2-Naphthyl methyl(3-methylphenyl)carbamothioate. This chemical's molecular formula is C19H17NOS and molecular weight is 307.41. What's more, its systematic name is O-Naphthalen-2-yl methyl(3-methylphenyl)carbamothioate. Its classification codes are: Anti-Infective Agents; Antifungal; Antifungal agents; Drug / Therapeutic Agent; Mutation data; Reproductive Effect.
Physical properties of N-Methyl-N-(3-methylphenyl)-1-naphthalen-2-yloxy-methanethioamide are: (1)ACD/LogP: 5.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.15; (4)ACD/LogD (pH 7.4): 5.15; (5)ACD/BCF (pH 5.5): 4830.58; (6)ACD/BCF (pH 7.4): 4830.59; (7)ACD/KOC (pH 5.5): 15086.88; (8)ACD/KOC (pH 7.4): 15086.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 96.77 cm3; (15)Molar Volume: 251.1 cm3; (16)Polarizability: 38.36×10-24 cm3; (17)Surface Tension: 56.7 dyne/cm; (18)Density: 1.223 g/cm3; (19)Flash Point: 228 °C; (20)Enthalpy of Vaporization: 71.28 kJ/mol; (21)Boiling Point: 453.4 °C at 760 mmHg; (22)Vapour Pressure: 2.08E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2
(2)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
(3)InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 14gm/kg (14000mg/kg) | Antimicrobial Agents and Chemotherapy Vol. -, Pg. 615, 1964. | |
| guinea pig | LD50 | oral | > 4gm/kg (4000mg/kg) | Toxicology and Applied Pharmacology. Vol. 8, Pg. 380, 1966. | |
| mouse | LD50 | intraperitoneal | 120mg/kg (120mg/kg) | Drug and Chemical Toxicology. Vol. 13, Pg. 195, 1990. | |
| mouse | LD50 | intravenous | 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 530, 1982. | |
| mouse | LD50 | oral | 10gm/kg (10000mg/kg) | Drugs in Japan Vol. 6, Pg. 530, 1982. | |
| mouse | LD50 | subcutaneous | > 6gm/kg (6000mg/kg) | Toxicology and Applied Pharmacology. Vol. 8, Pg. 380, 1966. | |
| rabbit | LD | intravenous | > 50mg/kg (50mg/kg) | Toxicology and Applied Pharmacology. Vol. 8, Pg. 380, 1966. | |
| rat | LD50 | oral | > 6gm/kg (6000mg/kg) | Toxicology and Applied Pharmacology. Vol. 8, Pg. 380, 1966. | |
| rat | LD50 | subcutaneous | > 4gm/kg (4000mg/kg) | Toxicology and Applied Pharmacology. Vol. 8, Pg. 380, 1966. |