tert-butyl 2-carbamothioylpyrrolidine-1-carboxylate

• ChemBase ID: 799614
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: N1(C(CCC1)C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-6-4-5-7(12)8(11)15/h7H,4-6H2,1-3H3,(H2,11,15)
• InChIKey: KPAOKCBKJXBXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-carbamothioylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-carbamothioylpyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-carbamothioylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 864958-51-0

CALCULATED PROPERTIES

• Acid pKa: 11.521686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.268979
• LogD (pH = 7.4): 1.2690079
• Log P: 1.2689786
• Molar Refractivity: 62.8725 cm^3
• Polarizability: 24.89456 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%