1-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea

• ChemBase ID: 158186
• Molecular Formular: C7H12N4O3S2
• Molecular Mass: 264.32518
• Monoisotopic Mass: 264.03508226
• SMILES: CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC
• Canonical SMILES: CNC(=O)N(c1nnc(s1)S(=O)(=O)CC)C
• InChI: InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)
• InChIKey: KCOCSOWTADCKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
• IUPAC Traditional name: ethidimuron
• Synonyms: Ethidimuron; 赛唑隆/磺噻隆

Database IDs

• CAS Number: 30043-49-3
• EC Number: 250-010-6
• MDL Number: MFCD00078690
• Beilstein Number: 551847
• PubChem SID: 24868962; 162252322
• PubChem CID: 91596

CALCULATED PROPERTIES

• Acid pKa: 15.654762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5419954
• LogD (pH = 7.4): -0.5419954
• Log P: -0.5419954
• Molar Refractivity: 60.5573 cm^3
• Polarizability: 23.239902 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: YT0150000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H12N4O3S2

DETAILS

Sigma Aldrich - 45474

Legal Information
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