ethyl N-{[(4-bromophenyl)methyl]carbamothioyl}carbamate

• ChemBase ID: 248844
• Molecular Formular: C11H13BrN2O2S
• Molecular Mass: 317.20212
• Monoisotopic Mass: 315.98811067
• SMILES: N(C(=S)NCc1ccc(Br)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(=S)NCc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrN2O2S/c1-2-16-11(15)14-10(17)13-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H2,13,14,15,17)
• InChIKey: CUQGYWYUYZSEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[(4-bromophenyl)methyl]carbamothioyl}carbamate
• IUPAC Traditional name: ethyl N-{[(4-bromophenyl)methyl]carbamothioyl}carbamate
• Synonyms: ethyl N-{[(4-bromophenyl)methyl]carbamothioyl}carbamate

Database IDs

• PubChem SID: 164304754
• PubChem CID: 71758606

CALCULATED PROPERTIES

• Acid pKa: 8.614658
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.2073119
• LogD (pH = 7.4): 3.1822274
• Log P: 3.207645
• Molar Refractivity: 74.2037 cm^3
• Polarizability: 28.799894 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%