[(5-amino-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid hydrate

• ChemBase ID: 266212
• Molecular Formular: C4H6N4O4S
• Molecular Mass: 206.17984
• Monoisotopic Mass: 206.01097569
• SMILES: c1(sc(nn1)N)NC(=O)C(=O)O.O
• Canonical SMILES: Nc1nnc(s1)NC(=O)C(=O)O.O
• InChI: InChI=1S/C4H4N4O3S.H2O/c5-3-7-8-4(12-3)6-1(9)2(10)11;/h(H2,5,7)(H,10,11)(H,6,8,9);1H2
• InChIKey: CGMYWAUEZVYISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-amino-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid hydrate
• IUPAC Traditional name: [(5-amino-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid hydrate
• Synonyms: [(5-amino-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid hydrate

Database IDs

• MDL Number: MFCD18380598
• PubChem SID: 164322122
• PubChem CID: 50989975

CALCULATED PROPERTIES

• Acid pKa: 1.4273294
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9462857
• LogD (pH = 7.4): -4.043086
• Log P: -0.7244875
• Molar Refractivity: 41.6941 cm^3
• Polarizability: 14.235989 Å^3
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.199

Product Information

• Purity: 95%