[(1-ethylpyrrolidin-2-yl)methyl]thiourea

• ChemBase ID: 268547
• Molecular Formular: C8H17N3S
• Molecular Mass: 187.30568
• Monoisotopic Mass: 187.11431856
• SMILES: C(=S)(NCC1N(CCC1)CC)N
• Canonical SMILES: CCN1CCCC1CNC(=S)N
• InChI: InChI=1S/C8H17N3S/c1-2-11-5-3-4-7(11)6-10-8(9)12/h7H,2-6H2,1H3,(H3,9,10,12)
• InChIKey: PDKRKOVFEONVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl]thiourea
• IUPAC Traditional name: (1-ethylpyrrolidin-2-yl)methylthiourea
• Synonyms: [(1-ethylpyrrolidin-2-yl)methyl]thiourea

Database IDs

• MDL Number: MFCD08445102
• PubChem SID: 164324457
• PubChem CID: 16228522

CALCULATED PROPERTIES

• Acid pKa: 14.152086
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.571027
• LogD (pH = 7.4): -0.9444402
• Log P: 0.5907288
• Molar Refractivity: 56.0091 cm^3
• Polarizability: 21.978603 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%