(3-methylbutyl)thiourea

• ChemBase ID: 232359
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: C(=S)(NCCC(C)C)N
• Canonical SMILES: CC(CCNC(=S)N)C
• InChI: InChI=1S/C6H14N2S/c1-5(2)3-4-8-6(7)9/h5H,3-4H2,1-2H3,(H3,7,8,9)
• InChIKey: XVKNFXXEGDACNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbutyl)thiourea
• IUPAC Traditional name: 3-methylbutylthiourea
• Synonyms: (3-Methyl-butyl)-thiourea

Database IDs

• CAS Number: 6601-04-3
• MDL Number: MFCD04612002
• PubChem SID: 164288269
• PubChem CID: 2459097

CALCULATED PROPERTIES

• Acid pKa: 14.189156
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.3606298
• LogD (pH = 7.4): 1.3606298
• Log P: 1.3606299
• Molar Refractivity: 44.4524 cm^3
• Polarizability: 17.50115 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%