tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanethioyl)carbamate

• ChemBase ID: 140119
• Molecular Formular: C11H20N2O4S
• Molecular Mass: 276.3525
• Monoisotopic Mass: 276.11437813
• SMILES: CC(C)(C)OC(=O)NC(=S)NC(=O)OC(C)(C)C
• Canonical SMILES: S=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4S/c1-10(2,3)16-8(14)12-7(18)13-9(15)17-11(4,5)6/h1-6H3,(H2,12,13,14,15,18)
• InChIKey: CSOJECDGWHHWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanethioyl)carbamate
• IUPAC Traditional name: tert-butyl N-{[(tert-butoxycarbonyl)amino]methanethioyl}carbamate
• Synonyms: N,N′-Di-(tert-butoxycarbonyl)thiourea; N,N′-Bis-tert-butoxycarbonylthiourea; N,N′-Di-Boc-thiourea; N,N'-Bis-tert-butoxycarbonylthiourea; N,N′-二-(叔丁氧基羰基)硫脲; N,N′-双-叔丁氧羰基硫脲; N,N′-二-Boc-硫脲

Database IDs

• CAS Number: 145013-05-4
• MDL Number: MFCD03093917
• PubChem SID: 162234363; 24877843
• PubChem CID: 5193990

CALCULATED PROPERTIES

• Acid pKa: 8.042553
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8485246
• LogD (pH = 7.4): 2.7609663
• Log P: 2.8497539
• Molar Refractivity: 71.1237 cm^3
• Polarizability: 28.278898 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135 °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+%; 97%
• Linear Formula: ((CH3)3COCONH)2CS

DETAILS

Sigma Aldrich - 531820

Packaging
1, 5 g in glass bottle