tert-butyl N-[(benzylsulfanyl)({[(tert-butoxy)carbonyl]imino})methyl]carbamate

• ChemBase ID: 137446
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: CC(C)(C)OC(=O)N/C(=N\C(=O)OC(C)(C)C)/SCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N/C(=N\C(=O)OC(C)(C)C)/SCc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-17(2,3)23-15(21)19-14(20-16(22)24-18(4,5)6)25-12-13-10-8-7-9-11-13/h7-11H,12H2,1-6H3,(H,19,20,21,22)
• InChIKey: RCKQMPLZTPUVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(benzylsulfanyl)({[(tert-butoxy)carbonyl]imino})methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(benzylsulfanyl)[(tert-butoxycarbonyl)imino]methyl]carbamate
• Synonyms: 2-Benzyl-1,3-bis(tert-butoxycarbonyl)-2-thiopseudourea; 2-苄基-1,3-双(叔丁氧羰基)-2-异硫脲

Database IDs

• CAS Number: 302912-11-4
• MDL Number: MFCD01863534
• PubChem SID: 162231708; 24872412
• PubChem CID: 9652367

CALCULATED PROPERTIES

• Acid pKa: 5.4512234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.574654
• LogD (pH = 7.4): 3.9416656
• Log P: 4.8486037
• Molar Refractivity: 98.8943 cm^3
• Polarizability: 38.925602 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2SC[=NCO2C(CH3)3]NHCO2C(CH3)3