tert-butyl N-carbamothioylcarbamate

• ChemBase ID: 64060
• Molecular Formular: C6H12N2O2S
• Molecular Mass: 176.23668
• Monoisotopic Mass: 176.06194863
• SMILES: N(C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(=S)N
• InChI: InChI=1S/C6H12N2O2S/c1-6(2,3)10-5(9)8-4(7)11/h1-3H3,(H3,7,8,9,11)
• InChIKey: JKXQTODLIZBUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-carbamothioylcarbamate
• IUPAC Traditional name: tert-butyl N-carbamothioylcarbamate
• Synonyms: N-Boc-thiourea; N-Boc-thiourea; N-Boc-硫脲

Database IDs

• CAS Number: 268551-65-1
• MDL Number: MFCD04039987
• PubChem SID: 24881411; 162029799
• PubChem CID: 4095660

CALCULATED PROPERTIES

• Acid pKa: 8.655191
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1875942
• LogD (pH = 7.4): 1.164739
• Log P: 1.1878948
• Molar Refractivity: 46.1286 cm^3
• Polarizability: 18.273645 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: H3CC(CH3)2OC(O)NHC(S)NH2

DETAILS

Sigma Aldrich - 592765

Packaging
1, 5 g in glass bottle