3,3-dimethyl-1-(propan-2-yl)thiourea

• ChemBase ID: 270943
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: C(=S)(NC(C)C)N(C)C
• Canonical SMILES: CC(NC(=S)N(C)C)C
• InChI: InChI=1S/C6H14N2S/c1-5(2)7-6(9)8(3)4/h5H,1-4H3,(H,7,9)
• InChIKey: XGXHCVJTILIBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(propan-2-yl)thiourea
• IUPAC Traditional name: 1-isopropyl-3,3-dimethylthiourea
• Synonyms: 3,3-dimethyl-1-(propan-2-yl)thiourea

Database IDs

• MDL Number: MFCD12169014
• PubChem SID: 164326853
• PubChem CID: 43384743

CALCULATED PROPERTIES

• Acid pKa: 14.322305
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.9704467
• LogD (pH = 7.4): 0.9704467
• Log P: 0.9704469
• Molar Refractivity: 44.991 cm^3
• Polarizability: 17.5022 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.086

Product Information

• Purity: 95%