3-phenyl-1-[(3-{[(phenylcarbamothioyl)amino]methyl}phenyl)methyl]thiourea

• ChemBase ID: 158239
• Molecular Formular: C22H22N4S2
• Molecular Mass: 406.56688
• Monoisotopic Mass: 406.12858872
• SMILES: c1ccc(cc1)NC(=S)NCc1cccc(c1)CNC(=S)Nc1ccccc1
• Canonical SMILES: S=C(Nc1ccccc1)NCc1cccc(c1)CNC(=S)Nc1ccccc1
• InChI: InChI=1S/C22H22N4S2/c27-21(25-19-10-3-1-4-11-19)23-15-17-8-7-9-18(14-17)16-24-22(28)26-20-12-5-2-6-13-20/h1-14H,15-16H2,(H2,23,25,27)(H2,24,26,28)
• InChIKey: AKJHZJCPXMMQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[(3-{[(phenylcarbamothioyl)amino]methyl}phenyl)methyl]thiourea
• IUPAC Traditional name: 3-phenyl-1-[(3-{[(phenylcarbamothioyl)amino]methyl}phenyl)methyl]thiourea
• Synonyms: 1,3-[Bis(3-phenylthioureidomethyl)]benzene; Sulfate-ionophore I; 1,3-[双(3-苯基硫脲基甲基)]苯; 硫酸盐离子载体 I

Database IDs

• CAS Number: 37042-63-0
• MDL Number: MFCD01025193
• PubChem SID: 162252375; 24850779
• PubChem CID: 4525691

CALCULATED PROPERTIES

• Acid pKa: 9.193478
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 5.4575295
• LogD (pH = 7.4): 5.4510016
• Log P: 5.457613
• Molar Refractivity: 128.1378 cm^3
• Polarizability: 48.377148 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178-182 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C22H22N4S2

DETAILS

Sigma Aldrich - 17892

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Neutral sulfate-selective ionophore for an electrode with remarkable sulfate selectivity1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH