6-amino-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 90708
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: [nH]1c(cc(=O)[nH]c1=S)N
• Canonical SMILES: Nc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
• InChIKey: YFYYRKDBDBILSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-Amino-2,3-dihydro-2-thioxopyrimidin-4(1H)-one; 6-Amino-2-thiouracil 97%; 4-AMINO-6-HYDROXY-2-MERCAPTOPYRIMIDINE; 6-Amino-4-hydroxy-2-mercaptopyrimidine

Database IDs

• CAS Number: 1004-40-6
• MDL Number: MFCD00052384; MFCD00006077
• PubChem SID: 162077452
• PubChem CID: 1201441

CALCULATED PROPERTIES

• Acid pKa: 8.014493
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.46793187
• LogD (pH = 7.4): -0.55987144
• Log P: -0.46662077
• Molar Refractivity: 46.8962 cm^3
• Polarizability: 14.0733595 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05202442

MP Biomedicals Rare Chemical collection