benzyl N-({[(benzyloxy)carbonyl]amino}(methylsulfanyl)methylidene)carbamate

• ChemBase ID: 139861
• Molecular Formular: C18H18N2O4S
• Molecular Mass: 358.41152
• Monoisotopic Mass: 358.09872807
• SMILES: CS/C(=N\C(=O)OCc1ccccc1)/NC(=O)OCc1ccccc1
• Canonical SMILES: CS/C(=N\C(=O)OCc1ccccc1)/NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H18N2O4S/c1-25-16(19-17(21)23-12-14-8-4-2-5-9-14)20-18(22)24-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21,22)
• InChIKey: CGAMNSKIHXUDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-({[(benzyloxy)carbonyl]amino}(methylsulfanyl)methylidene)carbamate
• IUPAC Traditional name: benzyl N-({[(benzyloxy)carbonyl]amino}(methylsulfanyl)methylidene)carbamate
• Synonyms: 1,3-Bis(benzyloxycarbonyl)-2-methylisothiourea; 2-Methyl-1,3-di-Z-isothiourea; 1,3-Bis(benzyloxycarbonyl)-2-methyl-2-thiopseudourea; 1,3-双(苄氧基羰基)-2-甲基异硫脲; 2-甲基-1,3-二-Z-异硫脲; 1,3-二(苄氧基羰基)-2-甲基异硫代脲

Database IDs

• CAS Number: 25508-20-7
• MDL Number: MFCD00674040
• Beilstein Number: 9211307
• PubChem SID: 162234109; 24869503
• PubChem CID: 9681701

CALCULATED PROPERTIES

• Acid pKa: 9.473058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.568895
• LogD (pH = 7.4): 4.565699
• Log P: 4.5689354
• Molar Refractivity: 95.8465 cm^3
• Polarizability: 37.4591 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: C6H5CH2O2CN=C(SCH3)NHCO2CH2C6H5

DETAILS

Sigma Aldrich - 458783

Packaging
25 g in glass bottle