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| Name |
S-(4-tert-butylbenzyl) [2-(2,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate |
EINECS | N/A |
| CAS No. | 42754-19-8 | Density | 1.085g/cm3 |
| PSA | 70.78000 | LogP | 7.39770 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C25H34N2OS | Boiling Point | °Cat760mmHg |
| Molecular Weight | 410.67 | Flash Point | °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | Moderately toxic by ingestion. |
| Synonyms |
N/A |
S-(4-tert-butylbenzyl) [2-(2,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate Chemical Properties
IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-[2-(2,5-dimethylcyclohexyl)pyridin-3-yl]carbamothioate
Synonyms of S-(4-tert-butylbenzyl) [2-(2,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate (CAS NO.42754-19-8): Carbonimidothioic acid, 3-pyridinyl-, O-(2,5-dimethylcyclohexyl) S-((4-(1,1-dimethylethyl)phenyl)methyl)ester
CAS NO: 42754-19-8
Molecular Formula: C25H34N2OS
Molecular Weight: 410.6153
Molecular Structure: .png)
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.573
Molar Refractivity: 124.76 cm3
Molar Volume: 378.2 cm3
Surface Tension: 41.6 dyne/cm
Density: 1.085 g/cm3
SMILES: O=C(SCc1ccc(cc1)C(C)(C)C)Nc2cccnc2C3C(CCC(C)C3)C Copy
InChI: InChI=1/C25H34N2OS/c1-17-8-9-18(2)21(15-17)23-22(7-6-14-26-23)27-24(28)29-16-19-10-12-20(13-11-19)25(3,4)5/h6-7,10-14,17-18,21H,8-9,15-16H2,1-5H3,(H,27,28)
InChIKey: OYJQTABDXQASQK-UHFFFAOYAW
Std. InChI: InChI=1S/C25H34N2OS/c1-17-8-9-18(2)21(15-17)23-22(7-6-14-26-23)27-24(28)29-16-19-10-12-20(13-11-19)25(3,4)5/h6-7,10-14,17-18,21H,8-9,15-16H2,1-5H3,(H,27,28)
Std. InChIKey: OYJQTABDXQASQK-UHFFFAOYSA-N
S-(4-tert-butylbenzyl) [2-(2,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | United States Patent Document. Vol. 3899582, |
S-(4-tert-butylbenzyl) [2-(2,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate Safety Profile
Moderately toxic by ingestion. When S-(4-tert-butylbenzyl) [2-(2,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate (CAS NO.42754-19-8) is heated to decomposition ,it emits toxic vapors of NOx and SOx.
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