1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea

• ChemBase ID: 129730
• Molecular Formular: C9H16N4OS
• Molecular Mass: 228.31454
• Monoisotopic Mass: 228.10448215
• SMILES: O=C(N(c1nnc(s1)C(C)(C)C)C)NC
• Canonical SMILES: CNC(=O)N(c1nnc(s1)C(C)(C)C)C
• InChI: InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
• InChIKey: HBPDKDSFLXWOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea
• IUPAC Traditional name: tebuthiuron
• Synonyms: Spike; Brulan; Brush Bullet; EL-103; Graslan; Perflan; Herbec; Herbic; Reclaim; Tebuthiuron; Tebuthiuron; 特丁噻草隆

Database IDs

• CAS Number: 34014-18-1
• EC Number: 251-793-7
• MDL Number: MFCD00078732
• Beilstein Number: 527479
• PubChem SID: 24899221; 24869223; 162224019
• PubChem CID: 5383
• Chemspider ID: 5190
• KEGG ID: C18436
• Wikipedia Title: Tebuthiuron

CALCULATED PROPERTIES

• Acid pKa: 15.655569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3470494
• LogD (pH = 7.4): 1.3470501
• Log P: 1.3470501
• Molar Refractivity: 60.5579 cm^3
• Polarizability: 22.47113 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2500 mg/L in water
• Apperance: Off-white to buff colored crystalline solid
• Melting Point: 163.19 °C (mean or weighted MP)
• Boiling Point: 394.23 °C (Adapted Stein & Brown method)
• Density: 1.186 g/cm^3

Safety Information

• RTECS: YS4250000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53; R22 R50, R53
• Safety Statements: 37-60-61; S2, S37, S60, S61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• Main Hazard: Xn (harmful), N (dangerous for the environment)
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C9H16N4OS

DETAILS

Sigma Aldrich - 45671

Legal Information
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