(butan-2-yl)thiourea

• ChemBase ID: 231716
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: C(=S)(NC(CC)C)N
• Canonical SMILES: CC(NC(=S)N)CC
• InChI: InChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
• InChIKey: WFDOLCYFWRFQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)thiourea
• IUPAC Traditional name: thiourea, (1-methylpropyl)-
• Synonyms: sec-Butyl-thiourea

Database IDs

• CAS Number: 6814-99-9
• MDL Number: MFCD03978475
• PubChem SID: 164287626
• PubChem CID: 3346206

CALCULATED PROPERTIES

• Acid pKa: 14.074112
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.0456171
• LogD (pH = 7.4): 1.045617
• Log P: 1.0456171
• Molar Refractivity: 39.7216 cm^3
• Polarizability: 15.655633 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.673

Product Information

• Purity: 95%