benzyl N-(carbamothioylmethyl)carbamate

• ChemBase ID: 10424
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c1cccc(c1)COC(=O)NCC(=S)N
• Canonical SMILES: O=C(NCC(=S)N)OCc1ccccc1
• InChI: InChI=1S/C10H12N2O2S/c11-9(15)6-12-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,15)(H,12,13)
• InChIKey: NWHXDCPLGZXNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(carbamothioylmethyl)carbamate
• IUPAC Traditional name: benzyl N-(carbamothioylmethyl)carbamate
• Synonyms: N-Cbz-Glycine thioamide; Z-Glycine thioamide; N-Benzyloxycarbonylglycine thioamide; N-Benzyloxycarbonylglycine thioamide; N-苄氧甲酰甘氨酸硫代酰胺

Database IDs

• CAS Number: 49548-40-5
• MDL Number: MFCD03452777
• PubChem SID: 160973731
• PubChem CID: 2756641

CALCULATED PROPERTIES

• Acid pKa: 11.927529
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0980624
• LogD (pH = 7.4): 1.0980737
• Log P: 1.0980623
• Molar Refractivity: 61.4965 cm^3
• Polarizability: 24.158607 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C; 144-146°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 99%