1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea

• ChemBase ID: 158235
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: CNC(=O)N(C)c1nc2ccccc2s1
• Canonical SMILES: CNC(=O)N(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)
• InChIKey: RRVIAQKBTUQODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea
• IUPAC Traditional name: methabenzthiazuron
• Synonyms: 1-(Benzothiazol-2-yl)-1,3-dimethylurea; Methabenzthiazuron; 1-(苯并噻唑-2-基)-1,3-二甲基脲; 噻唑隆

Database IDs

• CAS Number: 18691-97-9
• EC Number: 242-505-0
• MDL Number: MFCD00055498
• Beilstein Number: 196633
• PubChem SID: 162252371
• PubChem CID: 29216

CALCULATED PROPERTIES

• Acid pKa: 15.660576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7896285
• LogD (pH = 7.4): 1.7896287
• Log P: 1.7896287
• Molar Refractivity: 58.1543 cm^3
• Polarizability: 23.490475 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YR8980000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C10H11N3OS

DETAILS

Sigma Aldrich - 36156

Legal Information
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