ethyl N-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamate

• ChemBase ID: 83953
• Molecular Formular: C5H7N3O2S2
• Molecular Mass: 205.25798
• Monoisotopic Mass: 204.99796848
• SMILES: s1c(n[nH]c1=S)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1n[nH]c(=S)s1
• InChI: InChI=1S/C5H7N3O2S2/c1-2-10-4(9)6-3-7-8-5(11)12-3/h2H2,1H3,(H,8,11)(H,6,7,9)
• InChIKey: OKJDHIGLNFMGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamate
• IUPAC Traditional name: ethyl N-(5-sulfanylidene-4H-1,3,4-thiadiazol-2-yl)carbamate
• Synonyms: ethyl N-(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD01764203
• PubChem SID: 162071069
• PubChem CID: 2781175

CALCULATED PROPERTIES

• Acid pKa: 6.9742165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7590848
• LogD (pH = 7.4): 1.3191581
• Log P: 1.7717626
• Molar Refractivity: 50.2648 cm^3
• Polarizability: 19.591917 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true