{[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}formic acid

• ChemBase ID: 59128
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: s1c(NC(=O)C(=O)O)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)C(=O)O)C
• InChI: InChI=1S/C9H13N3O3S/c1-3-4-5(2)7-11-12-9(16-7)10-6(13)8(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,12,13)
• InChIKey: DCVXDGUTJDOPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}formic acid
• IUPAC Traditional name: {[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}formic acid
• Synonyms: {[5-(1-Methylbutyl)-1,3,4-thiadiazol-2-yl]-amino}(oxo)acetic acid

Database IDs

• MDL Number: MFCD15181830
• PubChem SID: 162063891
• PubChem CID: 51138218

CALCULATED PROPERTIES

• Acid pKa: 1.8489836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4053513
• LogD (pH = 7.4): -1.6401545
• Log P: 1.8855706
• Molar Refractivity: 60.3645 cm^3
• Polarizability: 21.974186 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false