{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}urea

• ChemBase ID: 157308
• Molecular Formular: C10H11ClN4OS
• Molecular Mass: 270.73854
• Monoisotopic Mass: 270.03420967
• SMILES: c1cc(ncc1CN1CCS/C/1=N\C(=O)N)Cl
• Canonical SMILES: NC(=O)/N=C/1\SCCN1Cc1ccc(nc1)Cl
• InChI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)
• InChIKey: LEZHOZPJYAQQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}urea
• IUPAC Traditional name: 3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylideneurea
• Synonyms: [3-(6-Chloro-3-pyridylmethyl)thiazolidin-2-ylidene]urea; Thiacloprid-amide; [3-(6-氯-3-吡啶基甲基)四氢噻唑-2-基亚基]脲; 酰胺噻虫啉

Database IDs

• CAS Number: 676228-91-4
• MDL Number: MFCD08690611
• PubChem SID: 162251445; 24860596
• PubChem CID: 16212161

CALCULATED PROPERTIES

• Acid pKa: 12.337516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.055626
• LogD (pH = 7.4): 1.0558196
• Log P: 1.0558176
• Molar Refractivity: 69.2323 cm^3
• Polarizability: 26.066221 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H11ClN4OS

DETAILS

Sigma Aldrich - 33897

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH