1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115918
• Molecular Formular: C7H6N4O3S
• Molecular Mass: 226.21254
• Monoisotopic Mass: 226.01606107
• SMILES: c1(=O)[nH]c(=O)ccn1Cc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C7H6N4O3S/c12-4-1-2-11(6(13)8-4)3-5-9-10-7(15)14-5/h1-2H,3H2,(H,10,15)(H,8,12,13)
• InChIKey: UHHBVNANOJSTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-[(5-mercapto-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD21091751
• PubChem SID: 162101478
• PubChem CID: 52903614

CALCULATED PROPERTIES

• Acid pKa: 6.5986686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1070797
• LogD (pH = 7.4): -1.8494004
• Log P: -1.0750785
• Molar Refractivity: 53.2143 cm^3
• Polarizability: 19.409727 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.293

Product Information

• Purity: 95%