tert-butyl N-[carbamothioyl(phenyl)methyl]carbamate

• ChemBase ID: 263058
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: C(=O)(NC(C(=S)N)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=S)N
• InChI: InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-10(11(14)18)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H2,14,18)(H,15,16)
• InChIKey: RCFICZWRDCIECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817393
• PubChem SID: 164318968
• PubChem CID: 50986456

CALCULATED PROPERTIES

• Acid pKa: 11.119523
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3630514
• LogD (pH = 7.4): 2.3631244
• Log P: 2.3639781
• Molar Refractivity: 75.0474 cm^3
• Polarizability: 29.685598 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%