tert-butyl 2-carbamothioylacetate

• ChemBase ID: 262944
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: C(=O)(CC(=S)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CC(=S)N
• InChI: InChI=1S/C7H13NO2S/c1-7(2,3)10-6(9)4-5(8)11/h4H2,1-3H3,(H2,8,11)
• InChIKey: MRXPDEOWDKBHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-carbamothioylacetate
• IUPAC Traditional name: tert-butyl 2-carbamothioylacetate
• Synonyms: tert-butyl 2-carbamothioylacetate

Database IDs

• MDL Number: MFCD13195925
• PubChem SID: 164318854
• PubChem CID: 15915940

CALCULATED PROPERTIES

• Acid pKa: 11.121341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1846915
• LogD (pH = 7.4): 1.1846514
• Log P: 0.95166343
• Molar Refractivity: 47.3756 cm^3
• Polarizability: 18.958336 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%