(2-methylpropyl)thiourea

• ChemBase ID: 232564
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: C(=S)(NCC(C)C)N
• Canonical SMILES: CC(CNC(=S)N)C
• InChI: InChI=1S/C5H12N2S/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
• InChIKey: RGTMILHZLXZRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpropyl)thiourea
• IUPAC Traditional name: 2-methylpropylthiourea
• Synonyms: N-isobutylthiourea

Database IDs

• CAS Number: 1516-33-2
• MDL Number: MFCD00971944
• PubChem SID: 164288474
• PubChem CID: 853362

CALCULATED PROPERTIES

• Acid pKa: 14.183188
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.9940149
• LogD (pH = 7.4): 0.99401486
• Log P: 0.994015
• Molar Refractivity: 39.7744 cm^3
• Polarizability: 15.655565 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.763

Product Information

• Purity: 95%