methyl N-{[(methoxycarbonyl)amino](methylsulfanyl)methylidene}carbamate

• ChemBase ID: 147300
• Molecular Formular: C6H10N2O4S
• Molecular Mass: 206.2196
• Monoisotopic Mass: 206.03612781
• SMILES: COC(=O)N/C(=N/C(=O)OC)/SC
• Canonical SMILES: COC(=O)N/C(=N/C(=O)OC)/SC
• InChI: InChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)
• InChIKey: KHBXLYPOXVQKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{[(methoxycarbonyl)amino](methylsulfanyl)methylidene}carbamate
• IUPAC Traditional name: methyl N-{[(methoxycarbonyl)amino](methylsulfanyl)methylidene}carbamate
• Synonyms: 1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea; 1,3-二羧甲基-2-甲基-2-硫代异脲

Database IDs

• CAS Number: 34840-23-8
• EC Number: 252-240-2
• MDL Number: MFCD00674104
• PubChem SID: 24870349; 162241490
• PubChem CID: 6000134

CALCULATED PROPERTIES

• Acid pKa: 5.489943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86184275
• LogD (pH = 7.4): 0.21622276
• Log P: 1.1199894
• Molar Refractivity: 46.6213 cm^3
• Polarizability: 18.449072 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: CH3O2CN=C(SCH3)NHCO2CH3

DETAILS

Sigma Aldrich - 466476

Packaging
5, 25 g in glass bottle