tert-butyl N-({[(tert-butoxy)carbonyl](methyl)amino}(methylsulfanyl)methylidene)carbamate

• ChemBase ID: 295107
• Molecular Formular: C13H24N2O4S
• Molecular Mass: 304.40566
• Monoisotopic Mass: 304.14567826
• SMILES: C(=O)(OC(C)(C)C)N(/C(=N/C(=O)OC(C)(C)C)/SC)C
• Canonical SMILES: CS/C(=N\C(=O)OC(C)(C)C)/N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H24N2O4S/c1-12(2,3)18-10(16)14-9(20-8)15(7)11(17)19-13(4,5)6/h1-8H3
• InChIKey: UQWHBUZJEFLAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[(tert-butoxy)carbonyl](methyl)amino}(methylsulfanyl)methylidene)carbamate
• IUPAC Traditional name: tert-butyl N-{[(tert-butoxycarbonyl)(methyl)amino](methylsulfanyl)methylidene}carbamate
• Synonyms: N,N'-Bis(tert-butoxycarbonyl)-N,S-dimethylisothiourea; N,N'-Di-Boc-N,S-dimethylisothiourea

Database IDs

• PubChem SID: 180680638
• PubChem CID: 73994996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4515848
• LogD (pH = 7.4): 3.4515848
• Log P: 3.4515848
• Molar Refractivity: 79.1292 cm^3
• Polarizability: 31.21227 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%