tert-butyl N-[(3-carbamothioylphenyl)methyl]carbamate

• ChemBase ID: 284165
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: C(=O)(NCc1cc(C(=S)N)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)C(=S)N
• InChI: InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-8-9-5-4-6-10(7-9)11(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H,15,16)
• InChIKey: ZWHTXZYBQQDBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-carbamothioylphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-carbamothioylphenyl)methyl]carbamate
• Synonyms: tert-butyl N-[(3-carbamothioylphenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD17371043
• PubChem SID: 180669696
• PubChem CID: 54595891

CALCULATED PROPERTIES

• Acid pKa: 12.536238
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3316216
• LogD (pH = 7.4): 2.3316243
• Log P: 2.3316214
• Molar Refractivity: 76.4737 cm^3
• Polarizability: 29.47591 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%