tert-butylthiourea

• ChemBase ID: 52061
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: N(C(=S)N)C(C)(C)C
• Canonical SMILES: NC(=S)NC(C)(C)C
• InChI: InChI=1S/C5H12N2S/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
• InChIKey: RYOCWONLFFPYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butylthiourea
• IUPAC Traditional name: tert-butylthiourea
• Synonyms: N-(tert-Butyl)thiourea; 1-tert-Butyl-2-thiourea; N-(tert-Butyl)thiourea; tert-butylthiourea; N-(叔丁基)硫脲

Database IDs

• CAS Number: 7204-48-0
• MDL Number: MFCD00041192
• Beilstein Number: 1744506
• PubChem SID: 162056824
• PubChem CID: 737374

CALCULATED PROPERTIES

• Acid pKa: 14.626839
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.8036714
• LogD (pH = 7.4): 0.8036714
• Log P: 0.8036714
• Molar Refractivity: 39.8358 cm^3
• Polarizability: 15.655692 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C; 171-172°C; 172-176°C
• Hydrophobicity(logP): 0.543

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 95%; 97%