{2-[bis(propan-2-yl)amino]ethyl}thiourea

• ChemBase ID: 800804
• Molecular Formular: C9H21N3S
• Molecular Mass: 203.34814
• Monoisotopic Mass: 203.14561869
• SMILES: N(C(=S)N)CCN(C(C)C)C(C)C
• Canonical SMILES: NC(=S)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C9H21N3S/c1-7(2)12(8(3)4)6-5-11-9(10)13/h7-8H,5-6H2,1-4H3,(H3,10,11,13)
• InChIKey: XVCFOUJNSBNIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[bis(propan-2-yl)amino]ethyl}thiourea
• IUPAC Traditional name: 2-(diisopropylamino)ethylthiourea
• Synonyms: (2-Diisopropylamino-ethyl)-thiourea

Database IDs

• CAS Number: 886363-52-6

CALCULATED PROPERTIES

• Acid pKa: 14.751473
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.0902019
• LogD (pH = 7.4): -0.87353355
• Log P: 1.3151222
• Molar Refractivity: 62.3841 cm^3
• Polarizability: 24.56049 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%