methyl N-[5-(propan-2-ylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 155611
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: CC(C)Sc1ccc2c(c1)nc([nH]2)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nc2c([nH]1)ccc(c2)SC(C)C
• InChI: InChI=1S/C12H15N3O2S/c1-7(2)18-8-4-5-9-10(6-8)14-11(13-9)15-12(16)17-3/h4-7H,1-3H3,(H2,13,14,15,16)
• InChIKey: SXJIZQPZESTWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[5-(propan-2-ylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: methyl N-[5-(isopropylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: Methyl 5-(isopropylthio)benzimidazole-2-carbamate; Methiazole; 2-巯基-1-甲基咪唑; 甲巯咪唑

Database IDs

• MDL Number: MFCD11044449
• PubChem SID: 24896624; 162249749
• PubChem CID: 6604471

CALCULATED PROPERTIES

• Acid pKa: 9.674334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9746141
• LogD (pH = 7.4): 2.9925127
• Log P: 2.9947996
• Molar Refractivity: 72.9531 cm^3
• Polarizability: 28.787712 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (TLC)
• Empirical Formula (Hill Notation): C12H15N3O2S

DETAILS

Sigma Aldrich - M1189

General description
Broad spectrum anthelmintic with efficiency equal to albendazole. Efficient in cases of polyinvasion, especially against Echinococcus.
White crystalline powder, sometimes grey-shaded.