1,3-di-tert-butylthiourea

• ChemBase ID: 86971
• Molecular Formular: C9H20N2S
• Molecular Mass: 188.3335
• Monoisotopic Mass: 188.13471965
• SMILES: N(C(=S)NC(C)(C)C)C(C)(C)C
• Canonical SMILES: S=C(NC(C)(C)C)NC(C)(C)C
• InChI: InChI=1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)
• InChIKey: LTMHEXFMSAISLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butylthiourea
• IUPAC Traditional name: 1,3-di-tert-butylthiourea
• Synonyms: N,N'-di(tert-butyl)thiourea; N,N'-Di-tert-butylthiourea; N,N'-二叔丁基硫脲

Database IDs

• CAS Number: 4041-95-6
• EC Number: 223-732-4
• MDL Number: MFCD00026272
• PubChem SID: 162074087
• PubChem CID: 2801221

CALCULATED PROPERTIES

• Acid pKa: 14.034927
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0813072
• LogD (pH = 7.4): 2.0813072
• Log P: 2.0813072
• Molar Refractivity: 58.5381 cm^3
• Polarizability: 23.040104 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%