3-tert-butyl-1-[4-phenoxy-2,6-bis(propan-2-yl)phenyl]thiourea

• ChemBase ID: 157086
• Molecular Formular: C23H32N2OS
• Molecular Mass: 384.57798
• Monoisotopic Mass: 384.22353465
• SMILES: CC(C)c1cc(cc(c1NC(=S)NC(C)(C)C)C(C)C)Oc1ccccc1
• Canonical SMILES: S=C(NC(C)(C)C)Nc1c(cc(cc1C(C)C)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
• InChIKey: WOWBFOBYOAGEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[4-phenoxy-2,6-bis(propan-2-yl)phenyl]thiourea
• IUPAC Traditional name: diafenthiuron
• Synonyms: Diafenthiuron; 丁醚脲

Database IDs

• CAS Number: 80060-09-9
• MDL Number: MFCD01311814
• Beilstein Number: 8343025
• PubChem SID: 162251223; 24869638
• PubChem CID: 3034380

CALCULATED PROPERTIES

• Molar Refractivity: 120.9133 cm^3
• Polarizability: 46.528305 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 9.1990185
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 7.035139
• LogD (pH = 7.4): 7.0287204
• Log P: 7.0352216

PROPERTIES

Physical Property

• Flash Point: >149 °C; >300.2 °F

Safety Information

• RTECS: XN9100000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20
• Safety Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C23H32N2OS

DETAILS

Sigma Aldrich - 31571

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

Sigma Aldrich - 46004

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