tert-butyl N-(1-carbamothioyl-1-methylethyl)carbamate

• ChemBase ID: 263056
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: C(=O)(NC(C(=S)N)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=S)N)(C)C
• InChI: InChI=1S/C9H18N2O2S/c1-8(2,3)13-7(12)11-9(4,5)6(10)14/h1-5H3,(H2,10,14)(H,11,12)
• InChIKey: OHARRIXSDMDZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-carbamothioyl-1-methylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-carbamothioyl-1-methylethyl)carbamate
• Synonyms: tert-butyl N-(1-carbamothioyl-1-methylethyl)carbamate

Database IDs

• MDL Number: MFCD16665264
• PubChem SID: 164318966
• PubChem CID: 15186362

CALCULATED PROPERTIES

• Acid pKa: 11.37385
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4285588
• LogD (pH = 7.4): 1.4285996
• Log P: 1.4290789
• Molar Refractivity: 59.8967 cm^3
• Polarizability: 23.780386 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%