4-aminopyrimidine-2-thiol

• ChemBase ID: 75785
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: n1c(nc(cc1)N)S
• Canonical SMILES: Nc1ccnc(n1)S
• 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: 4-aminopyrimidine-2-thiol
• IUPAC Traditional name: 2-thiocytosine
• Synonyms: 4-Amino-2-mercaptopyrimidine; 4-Amino-2-sulphanylpyrimidine; 4-Aminopyrimidine-2-thiol

Database IDs

• CAS Number: 139424-17-2
• MDL Number: MFCD00006075
• PubChem SID: 162040703
• PubChem CID: 2724245

CALCULATED PROPERTIES

• Acid pKa: 9.018247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.587018
• LogD (pH = 7.4): 0.57731444
• Log P: 0.58726025
• Molar Refractivity: 35.692 cm^3
• Polarizability: 12.760077 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-277°C

Safety Information

• Storage Warning: Irritant