(6-methylheptan-2-yl)thiourea

• ChemBase ID: 234487
• Molecular Formular: C9H20N2S
• Molecular Mass: 188.3335
• Monoisotopic Mass: 188.13471965
• SMILES: C(=S)(NC(CCCC(C)C)C)N
• Canonical SMILES: CC(NC(=S)N)CCCC(C)C
• InChI: InChI=1S/C9H20N2S/c1-7(2)5-4-6-8(3)11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12)
• InChIKey: AUEXUZQBMAFOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylheptan-2-yl)thiourea
• IUPAC Traditional name: 6-methylheptan-2-ylthiourea
• Synonyms: N-(1,5-dimethylhexyl)thiourea

Database IDs

• MDL Number: MFCD05270912
• PubChem SID: 164290397
• PubChem CID: 3868600

CALCULATED PROPERTIES

• Acid pKa: 14.073865
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.6663423
• LogD (pH = 7.4): 2.666342
• Log P: 2.6663423
• Molar Refractivity: 58.0732 cm^3
• Polarizability: 23.039337 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%