1-benzoyl-3,3-bis(2-methylpropyl)thiourea

• ChemBase ID: 156796
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: CC(C)CN(CC(C)C)C(=S)NC(=O)c1ccccc1
• Canonical SMILES: CC(CN(C(=S)NC(=O)c1ccccc1)CC(C)C)C
• InChI: InChI=1S/C16H24N2OS/c1-12(2)10-18(11-13(3)4)16(20)17-15(19)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,17,19,20)
• InChIKey: POOZTTICQBYMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3,3-bis(2-methylpropyl)thiourea
• IUPAC Traditional name: 1-benzoyl-3,3-bis(2-methylpropyl)thiourea
• Synonyms: N′-Benzoyl-N,N-diisobutylthiourea; N′-苯甲酰-N,N-二异丁基硫脲

Database IDs

• CAS Number: 25343-27-5
• MDL Number: MFCD01862966
• Beilstein Number: 3336497
• PubChem SID: 162250933; 24850298
• PubChem CID: 4141039

CALCULATED PROPERTIES

• Acid pKa: 13.937414
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3047767
• LogD (pH = 7.4): 4.3047767
• Log P: 4.304777
• Molar Refractivity: 88.6517 cm^3
• Polarizability: 34.327766 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 °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

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: for extraction analysis
• Empirical Formula (Hill Notation): C16H24N2OS

DETAILS

Sigma Aldrich - 17036

Other Notes
Modifier for preconcentration of silver ions in voltammetric determination1