1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 157079
• Molecular Formular: C6H7F3N4OS
• Molecular Mass: 240.2061896
• Monoisotopic Mass: 240.02926652
• SMILES: CNC(=O)N(C)c1nnc(s1)C(F)(F)F
• Canonical SMILES: CNC(=O)N(c1nnc(s1)C(F)(F)F)C
• InChI: InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)
• InChIKey: BBJPZPLAZVZTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: thiazafluron
• Synonyms: Thiazafluron; 噻氟隆

Database IDs

• CAS Number: 25366-23-8
• EC Number: 246-901-4
• MDL Number: MFCD00078722
• Beilstein Number: 806900
• PubChem SID: 162251216; 24869248
• PubChem CID: 32921

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.67984223
• Log P: 0.67984223
• Molar Refractivity: 47.8657 cm^3
• Polarizability: 16.850834 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.655186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67984223

PROPERTIES

Safety Information

• RTECS: XI3760000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H7F3N4OS

DETAILS

Sigma Aldrich - 31529

Legal Information
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