butylthiourea

• ChemBase ID: 52060
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: N(C(=S)N)CCCC
• Canonical SMILES: CCCCNC(=S)N
• InChI: InChI=1S/C5H12N2S/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
• InChIKey: GMEGXJPUFRVCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butylthiourea
• IUPAC Traditional name: thiourea, butyl-
• Synonyms: 1-Butyl-2-thiourea; N-(n-Butyl)thiourea; N-正丁基硫脲

Database IDs

• CAS Number: 1516-32-1
• EC Number: 216-165-9
• MDL Number: MFCD00022173
• Beilstein Number: 1744779
• PubChem SID: 162056823
• PubChem CID: 1551919

CALCULATED PROPERTIES

• Acid pKa: 14.777767
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.0736108
• LogD (pH = 7.4): 1.0736108
• Log P: 1.0736108
• Molar Refractivity: 39.9038 cm^3
• Polarizability: 15.6555605 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C; 78°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YS4375000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 98%