tert-butyl N-(1,2,5-thiadiazol-3-yl)carbamate

• ChemBase ID: 286490
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: c1(nsnc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cnsn1)OC(C)(C)C
• InChI: InChI=1S/C7H11N3O2S/c1-7(2,3)12-6(11)9-5-4-8-13-10-5/h4H,1-3H3,(H,9,10,11)
• InChIKey: UEFQUHGWYWICLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,2,5-thiadiazol-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,2,5-thiadiazol-3-yl)carbamate
• Synonyms: tert-butyl N-(1,2,5-thiadiazol-3-yl)carbamate

Database IDs

• MDL Number: MFCD22378808
• PubChem SID: 180672021
• PubChem CID: 22719942

CALCULATED PROPERTIES

• Acid pKa: 12.30883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.861116
• LogD (pH = 7.4): 1.861111
• Log P: 1.8611162
• Molar Refractivity: 51.4399 cm^3
• Polarizability: 18.505787 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%