hexylthiourea

• ChemBase ID: 52450
• Molecular Formular: C7H16N2S
• Molecular Mass: 160.28034
• Monoisotopic Mass: 160.10341952
• SMILES: N(C(=S)N)CCCCCC
• Canonical SMILES: CCCCCCNC(=S)N
• InChI: InChI=1S/C7H16N2S/c1-2-3-4-5-6-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
• InChIKey: LMYQWQCDUHNQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexylthiourea
• IUPAC Traditional name: hexylthiourea
• Synonyms: N-(n-Hexyl)thiourea; 1-Hexyl-2-thiourea; 正己基硫脲

Database IDs

• CAS Number: 21071-27-2
• MDL Number: MFCD00041198
• Beilstein Number: 1752337
• PubChem SID: 162057213
• PubChem CID: 1810295

CALCULATED PROPERTIES

• Acid pKa: 14.777763
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9627482
• LogD (pH = 7.4): 1.9627482
• Log P: 1.9627482
• Molar Refractivity: 49.1058 cm^3
• Polarizability: 19.347006 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83°C; 83°C

Safety Information

• Storage Warning: 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-P330-P501A

Product Information

• Purity: 97%