[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

• ChemBase ID: 269314
• Molecular Formular: C8H19N3S
• Molecular Mass: 189.32156
• Monoisotopic Mass: 189.12996862
• SMILES: C(=S)(NCC(CN(C)C)(C)C)N
• Canonical SMILES: CN(CC(CNC(=S)N)(C)C)C
• InChI: InChI=1S/C8H19N3S/c1-8(2,6-11(3)4)5-10-7(9)12/h5-6H2,1-4H3,(H3,9,10,12)
• InChIKey: GJYPZDJSYRBASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)-2,2-dimethylpropyl]thiourea
• IUPAC Traditional name: 3-(dimethylamino)-2,2-dimethylpropylthiourea
• Synonyms: [3-(dimethylamino)-2,2-dimethylpropyl]thiourea

Database IDs

• MDL Number: MFCD11202356
• PubChem SID: 164325224
• PubChem CID: 29067984

CALCULATED PROPERTIES

• Acid pKa: 14.175305
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.5309703
• LogD (pH = 7.4): -1.1134259
• Log P: 0.7999912
• Molar Refractivity: 57.674 cm^3
• Polarizability: 22.71472 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.745

Product Information

• Purity: 95%