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

• ChemBase ID: 158110
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: CNC(=O)Nc1nc2ccccc2s1
• Canonical SMILES: CNC(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)
• InChIKey: DTCJYIIKPVRVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-3-methylurea
• IUPAC Traditional name: benzthiazuron
• Synonyms: 1-(Benzothiazol-2-yl)-3-methylurea; Benzthiazuron; 1-(苯并噻唑-2-基)-3-甲脲; 噻草隆

Database IDs

• CAS Number: 1929-88-0
• EC Number: 217-685-9
• MDL Number: MFCD00055363
• Beilstein Number: 181259
• PubChem SID: 162252246
• PubChem CID: 16007

CALCULATED PROPERTIES

• Acid pKa: 10.6080065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9255592
• LogD (pH = 7.4): 1.9253072
• Log P: 1.9255626
• Molar Refractivity: 55.0384 cm^3
• Polarizability: 21.651169 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YR8985000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H9N3OS

DETAILS

Sigma Aldrich - 36563

Legal Information
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