ethyl carbamothioylformate

• ChemBase ID: 59247
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: C(=O)(C(=S)N)OCC
• Canonical SMILES: CCOC(=O)C(=S)N
• InChI: InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)
• InChIKey: YMBMCMOZIGSBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl carbamothioylformate
• IUPAC Traditional name: ethyl carbamothioylformate
• Synonyms: 2-Amino-2-thioxo-acetic Acid Ethyl Ester; Aminothioxo-acetic Acid Ethyl Ester; (Amino)(thioxo)acetic Acid Ethyl Ester; 2-Thiooxamic Acid Ethyl Ester; Ethyl 2-Amino-2-thioxoacetate; NSC 174676; Ethyl Thiooxamate; Ethyl thiooxamate; Ethyl amino(thioxo)acetate; Ethyl aminothioxoacetate; Ethyl thiooxamate; Thiooxamic acid ethyl ester; Ethyl 2-amino-2-thioxoacetate; 硫代氨基乙酸乙酯; 硫代草氨酸乙酯; 硫代草酰胺乙酯

Database IDs

• CAS Number: 16982-21-1
• MDL Number: MFCD00074903
• PubChem SID: 24859846; 162064010
• PubChem CID: 2733398

CALCULATED PROPERTIES

• Acid pKa: 8.207309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55596894
• LogD (pH = 7.4): 0.6045639
• Log P: 0.55521077
• Molar Refractivity: 33.7694 cm^3
• Polarizability: 13.465738 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Needles
• Melting Point: 61-65°C; 62-64°C; 62-65 °C(lit.); 62-65°C; 63 - 65°C
• Hydrophobicity(logP): 0.089

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: H2NCSCO2C2H5

DETAILS

Sigma Aldrich - 330280

Application
Used in a synthesis of functionalized bithiazoles.1
Packaging
1, 5 g in glass bottle