tert-butyl N-(2-carbamothioylethyl)-N-methylcarbamate

• ChemBase ID: 267831
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: C(=O)(OC(C)(C)C)N(CCC(=S)N)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CCC(=S)N
• InChI: InChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11(4)6-5-7(10)14/h5-6H2,1-4H3,(H2,10,14)
• InChIKey: YXJQGJIMJWMBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-carbamothioylethyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(2-carbamothioylethyl)-N-methylcarbamate
• Synonyms: tert-butyl N-(2-carbamothioylethyl)-N-methylcarbamate

Database IDs

• MDL Number: MFCD16829990
• PubChem SID: 164323741
• PubChem CID: 62544166

CALCULATED PROPERTIES

• Acid pKa: 12.8194685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8882128
• LogD (pH = 7.4): 0.88821423
• Log P: 0.8882376
• Molar Refractivity: 60.2856 cm^3
• Polarizability: 23.777655 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.528

Product Information

• Purity: 95%