ethyl N-[(1,3-thiazol-2-yl)carbamothioyl]carbamate

• ChemBase ID: 254333
• Molecular Formular: C7H9N3O2S2
• Molecular Mass: 231.29526
• Monoisotopic Mass: 231.01361854
• SMILES: C(=S)(Nc1nccs1)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NC(=S)Nc1nccs1
• InChI: InChI=1S/C7H9N3O2S2/c1-2-12-7(11)10-5(13)9-6-8-3-4-14-6/h3-4H,2H2,1H3,(H2,8,9,10,11,13)
• InChIKey: SAWXOPRCFFDKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(1,3-thiazol-2-yl)carbamothioyl]carbamate
• IUPAC Traditional name: ethyl N-[(1,3-thiazol-2-yl)carbamothioyl]carbamate
• Synonyms: ethyl (1,3-thiazol-2-ylamino)carbonothioylcarbamate

Database IDs

• MDL Number: MFCD09863272
• PubChem SID: 164310243
• PubChem CID: 11413596

CALCULATED PROPERTIES

• Acid pKa: 8.043344
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0738022
• LogD (pH = 7.4): 1.9871657
• Log P: 2.0750303
• Molar Refractivity: 58.2084 cm^3
• Polarizability: 22.03032 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%