(2,4,4-trimethylpentan-2-yl)thiourea

• ChemBase ID: 83906
• Molecular Formular: C9H20N2S
• Molecular Mass: 188.3335
• Monoisotopic Mass: 188.13471965
• SMILES: N(C(=S)N)C(CC(C)(C)C)(C)C
• Canonical SMILES: NC(=S)NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C9H20N2S/c1-8(2,3)6-9(4,5)11-7(10)12/h6H2,1-5H3,(H3,10,11,12)
• InChIKey: NRLIQPPRCLDKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,4-trimethylpentan-2-yl)thiourea
• IUPAC Traditional name: 2,4,4-trimethylpentan-2-ylthiourea
• Synonyms: N-(1,1,3,3-tetramethylbutyl)thiourea

Database IDs

• MDL Number: MFCD01935499
• PubChem SID: 162071022
• PubChem CID: 2781098

CALCULATED PROPERTIES

• Acid pKa: 12.9342165
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3578274
• LogD (pH = 7.4): 2.3578262
• Log P: 2.3578286
• Molar Refractivity: 57.9845 cm^3
• Polarizability: 23.039402 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true