6-imino-1,6-dihydropyrimidine-2-thiol

• ChemBase ID: 103554
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: Sc1nccc(=N)[nH]1
• Canonical SMILES: Sc1nccc(=N)[nH]1
• InChI: InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
• InChIKey: DCPSTSVLRXOYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-1,6-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4-imino-3H-pyrimidine-2-thiol
• Synonyms: 4-Amino-2-thiopyrimidine; 4-Amino-2-mercaptopyrimidine; 2-THIOCYTOSINE

Database IDs

• CAS Number: 333-49-3
• EC Number: 206-374-3
• PubChem SID: 162091372
• PubChem CID: 2724245

CALCULATED PROPERTIES

• Acid pKa: 2.915495
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2420061
• LogD (pH = 7.4): 1.2430252
• Log P: 1.243061
• Molar Refractivity: 45.09 cm^3
• Polarizability: 12.814998 Å^3
• Polar Surface Area: 48.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02152126

Crystalline
Purity: ~99%
Usefulreagent for transcription and translation studies.

REFERENCES

• Rackwitz, H.R. and Scheit, K.H., Eur. J. Biochem., 72: 191, (1977).